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The objective of this study was to explore the added value of spectral computed tomography (CT) parameters to conventional CT features for differentiating tuberculosis-associated fibrosing mediastinitis (TB-associated FM) from endobronchial lung cancer (EBLC). Chest spectral CT enhancement images from 109 patients with atelectasis were analyzed retrospectively. These patients were divided into two distinct categories: the TB-associated FM group (n = 77) and the EBLC group (n = 32), based on bronchoscopy and/or pathological findings. The selection of spectrum parameters was optimized with the least absolute shrinkage and selection operator regression analysis. The relationship between the spectrum parameters and conventional parameters was explored using Pearson's correlation. Multivariate logistic regression analysis was used to build spectrum model. The spectrum parameters in the spectrum model were replaced with their corresponding conventional parameters to build the conventional model. Diagnostic performances were evaluated using receiver operating characteristic curve analyses. There was a moderate correlation between the parameters ㏒(L-AEF NIC) - ㏒(L-AEF C) (r = 0.419; p < 0.0001), ㏒(O-AEF 40KeV) - ㏒(O-AEF C) (r = 0.475; p < 0.0001), [L-A-hydroxyapatite {HAP}(I)] - (L-U-CT) (r = 0.604; p < 0.0001), {arterial enhancement fraction (AEF) derived from normalized iodine concentration (NIC) of lymph node (L-AEF NIC), AEF derived from CT 40KeV of bronchial obstruction (O-AEF 40KeV), arterial-phase Hydroxyapatite (Iodine) concentration of lymph node [L-A-HAP(I)], AEF derived from conventional CT (AEF C), unenhanced CT value (U-CT)}. Spectrum model could improve diagnostic performances compared to conventional model (area under curve: 0.965 vs 0.916, p = 0.038). There was a moderate correlation between spectrum parameters and conventional parameters. Integrating conventional CT features with spectrum parameters could further improve the ability in differentiating TB-associated FM from EBLC. • Spectrum parameters correlated moderately with conventional parameters. • Spectrum parameters may be helpful for identifying atelectasis due to tuberculosis-associated fibrosing mediastinitis. • Integrating spectrum parameters with computed tomography features could further improve the differential ability. [ABSTRACT FROM AUTHOR]

This study delves into the exploration of B′ site arranged Cs 2 NaB′Cl 5 perovskites (B′ = Ni, Mn, Fe) as prospective alternatives to lead-based perovskites, given the environmental concerns associated with lead toxicity and material instability. Structural analysis using X-ray diffraction revealed a stable tetragonal crystal structure with the P4/mmm space group. Electronic properties, assessed via density functional theory (DFT) calculations, identified these materials as p-type semiconductors with tunable band gaps, and this finding supported by optical experimental data. Thermogravimetric analysis (TGA) demonstrated decomposition temperatures up to 750 °C, with Cs 2 NaMnCl 5 exhibiting superior thermal stability. Field emission scanning electron microscopy (FESEM) unveiled distinct morphologies influenced by the transition metal in the B′ site, while elemental analysis confirmed material purity. The optical analysis revealed strong light absorption in the visible spectrum, highlighting the potential of these materials for sustainable energy conversion applications. Overall, this research contributes valuable insights into the environmental-friendly potential of B′ site arranged Cs 2 NaB′Cl 5 perovskites in photoelectrochemical and solar cell application. [Display omitted] • Theoretical and experimental studies were carried out for Cs 2 Na B′ Cl 5. • Band structure was stimulated using DFT. • Cs 2 Na B′ Cl 5 (B′ = Ni, Mn, Fe) was synthesized using a simple solution method. • Band gaps of the Cs 2 Na B′ Cl 5 (B′ = Ni, Mn, Fe) were found to be 1.6–2 eV. • Dielectric constants, extinction coefficient, and refractive index are conferred. [ABSTRACT FROM AUTHOR]

This study reports the infrared and electronic absorption spectra of amine-containing molecules. We investigate how these spectra differ for molecules in their neutral and ionic forms in gas and astrophysical H 2 O ice. Additionally, we analyze the pure rotational spectra of these molecules in the gas state. These are prebiotic molecules such as propargylamine (C 3 H 5 N), four isomers of C 3 H 7 N (1-aminopropene, 2-propenamine, allylamine, and cyclopropylamine), and two isomers of C 3 H 9 N (n-propyl amine and 2-aminpropane) considered for the study. We analyzed various properties of molecules in different states: gas phase, water solvent, and ionic states. We used the coupled-cluster method (CCSD) with a 6–311++G** basis set for our studies. The rotational constants obtained at this level of theory are well matching with the available experimental determinations. These constants are further used to calculate the rotational spectra and their transitions. The calculated vibrational frequencies of these molecules matched well with experimental results at this level of theory. To study the influence of solvent, we employed the IEFPCM model at the same level of theory. We used the equation of motion coupled cluster theory (EOM-CCSD) at the CCSD/6–311++G** level of theory to examine the electronic absorption spectra. We reported the HOMO-LUMO gap, electronic transitions, and oscillator strength of these transitions. We identified the best lines from microwave and infrared regions to observe these molecules in interstellar environments. All calculations were performed using the Gaussian 16 and PGOPHER program packages. [ABSTRACT FROM AUTHOR]

Graphitic carbon nitride (g-C 3 N 4) is a semiconductor polymeric photocatalyst with an attractive electronic band structure, a moderate band gap energy, facile synthesis, and functionalization which can be applied as a photocatalyst in the visible light of the spectrum. The main problem of the g-C 3 N 4 photocatalyst is the recombination of the photogenerated electron-hole pairs. The photogenerated electrons in the conduction band (CB) tend to return to the valence band (VB) with subsequent recombination which is unfavored for photocatalysis. It is difficult for a single-component photocatalyst to harvest a large portion of the sunlight spectrum, and simultaneously, possess a suitable spatial charge separation and efficient redox ability. Constructing a heterojunction aims to satisfy the above three factors in a photocatalyst heterojunction system. Constructing g–C 3 N 4 –based heterostructures can promote electron-hole pair separation through the charge transfer across the interface of the g-C 3 N 4 /semiconductor. In this review, the photocatalysis mechanism is discussed and several types of g-C 3 N 4 /semiconductor heterostructures including type II, Z-scheme, and S-scheme heterostructures are explained. Recent advances in different types of g–C 3 N 4 –based heterostructures have been addressed. The synthesis methods for mesoporous, 0D, 1D, and 3D g–C 3 N 4 and different modifications on this photocatalyst are reviewed. [Display omitted] • g-C 3 N 4 heterostructures are designed to improve charge carrier separation. • g-C 3 N 4 heterostructures increase the life time of electron and hole. • Type II, Z-scheme, and S-scheme heterostructures show different charge carrier path. • S-scheme heterojunctions are able to preserve the powerful photogenerated electrons and holes. • g-C 3 N 4 heterostructures improve the photocatalytic performance in pollutant degradation or H 2 production. [ABSTRACT FROM AUTHOR]

To overcome the growing energy crisis and hazardous effect of conventional energy sources on environment and inhabitants, hydrogen has been proposed as an excellent alternative clean energy source. In particular, the storage of hydrogen in solid-state materials and its on-demand release for potential energy applications is the novel energy-efficient technology. In this regard, metal hydrides have shown promising hydrogen-storage capacity. However, high gravimetric and volumetric density, low thermodynamic stability, and high kinetics of metal hydrides is vital to enhance the hydrogen storage and releasing efficiency at routine temperature and pressure. In this regard, Mg 2 FeH 6 has shown promise on hydrogen-storage applications on account of its high hydrogen volume density 150 kg m−3 (more than double that of liquid hydrogen), and a gravimetric hydrogen density of 5.66 wt%. In this work, we first time employed first-principles density functional (DFT) approach within GGA + U methodology to investigate the structural, electronic, magnetic, and optical properties of Mg 2 FeH 6. Our computed results revealed wide band gap semiconductor nature of Mg 2 FeH 6 having a direct band gap of 3.194 eV at point X. As revealed by the DFT analysis, Mg 2 FeH 6 was magnetic in ground state with magnetic moment 6.40 μ B. The calculated optical properties include dielectric constants, absorption coefficient, reflectivity, energy loss function, and refractive index. The structural properties agree with experimental/theoretical results while electronic and optical properties differ considerably from the available theoretical data computed with different methods. [Display omitted] • Application of GGA + U method for the corrected energy band gap calculations of Mg 2 FeH 6. • Quantum computational analysis on the structural, electronic, magnetic, and optical properties of Mg 2 FeH 6. • Wide band gap of 3.194 eV for Mg 2 FeH 6 and magnetic moment of 6.40 μ B. • Large absorption coefficient of order 200/cm at ultraviolet region. • Large dielectric constant of order 10 and high reflectivity of 70% at UV region. [ABSTRACT FROM AUTHOR]

In this paper we demonstrate, using a couple of variants of a two-strand ladder network that, a quasiperiodic Aubry-André-Harper (AAH) modulation applied to the vertical strands, mimicking a deterministic distortion in the network, can give rise to certain exotic features in the electronic spectrum of such systems. While, for the simplest ladder network all the eigenstates become localized as the modulation strength crosses a threshold, for the second variant, modeling an ultrathin graphene nano-ribbon, the central part of the energy spectrum remains populated by extended wavefunctions. The multifractal character in the energy spectrum is observed for both these networks close to the critical values of the modulation. We substantiate our findings also by studying the quantum dynamics of a wave packet on such decorated lattices. Interestingly, while the mean square displacement (MSD) changes in the usual manner in a pure two-strand ladder network as the modulation strength varies, for the ultrathin graphene nanoribbon the temporal behavior of the MSD remains unaltered only up to a strong modulation strength. This, we argue, is due to the extendedness of the wavefunction at the central part of the energy spectrum. Other measurements like the return probability, temporal autocorrelation function, the time dependence of the inverse participation ratio, and the information entropy are calculated for both networks with different modulation strengths and corroborate our analytical findings. • We have investigated in detail the behavior of eigenstates and multifractality in two decorated lattices. • The ladder network shows the metal–insulator transition. • A perfect metal-to-insulator phase transition is not possible in the ultrathin graphene nano-ribbon network. • We have explored that both the distorted networks exhibit multifractality in the neighborhood of their critical points. • We substantiate our findings also by studying the quantum dynamics of a wave packet on such decorated lattices. [ABSTRACT FROM AUTHOR]

• Synthesis of iron (III) complexes with bidentate N, O-donor Schiff-base ligands. • Reactivity study of iron(III) complexes to access novel mixed-ligand complexes. • Structural Characterization of the newly synthesized iron(III) complexes. • DFT calculations to rationalize the experimental results. • Evaluation of antibacterial activity against various bacterial strains. Iron(III) complexes [Fe(SBn) 2 (H 2 O) 2 ]NO 3 (1, 2) (n=1 or 2) were synthesized via a reaction of Fe(NO 3) 3.9H 2 O with N, O-donor Schiff-base ligands (HSBn) in a ratio of 1:2 in terms of moles. Schiff-base ligands (HSBn) were synthesized when a solution of salicylaldehyde in methanol underwent reflux with aniline (HSB1) or 4-chloroaniline (HSB2) in methanol respectively. These aquated iron(III) complexes, 1 & 2 were further reacted with nitrogen-containing molecules as neutral donors (L) (such as pyridine, imidazole, and benzimidazole) in a ratio of 1 part to 2 parts by moles, yielding mixed-ligand complexes [Fe(SBn) 2 (L) 2 ]NO 3 (3-8). The synthesized complexes were characterized by elemental analyses, mass spectrometry, and spectroscopic studies (electronic, infrared & NMR spectra), as well as measurements of magnetic susceptibility and conductance. Infrared spectra revealed that Schiff bases coordinated with iron(III) centers in bidentate and chelating mode, primarily through phenolic –O and azomethine–N groups. Electronic spectra confirmed the existence of octahedral iron(III) in a high-spin state within these complexes, consistent with assessments of magnetic susceptibility. DFT-based parameters were determined for ligands HSB1, & HSB2, and complexes 1, 2 , & 8 using Gaussian 09 at the B3LYP level. Structural analysis showed slightly distorted octahedral geometry with high spin (d5) and sextet multiplicity in all complexes. The global hardness exhibited an increasing trend: HSB2 < 8 < 2 < 1 < HSB1 , while chemical reactivity showed the opposite trend: HSB2 > 8 > 2 > 1 > HSB1. The antibacterial activity of ligands, HSB1 and HSB2 , along with complexes 1 and 2 , was evaluated against various bacterial strains. Schiff bases, HSB1 and HSB2 inhibited several strains, with complexes 1 and 2 demonstrating improved efficacy, possibly due to altered chemical properties from the complex formation. Despite lower potency than Ciprofloxacin, they offer therapeutic alternatives. [Display omitted] [ABSTRACT FROM AUTHOR]

We examine the resonant tunneling properties of the laser-dressed hyperbolic Pöschl-Teller double quantum barrier structure. We use the non-equilibrium Green's function method to investigate structure parameters and electric field bias on the transmission properties of the system. The transmission probabilities and resonance energy levels are significantly influenced by the well widths and barrier heights. The barrier height increases, resonance energy levels shift toward higher values, and the resonance peak width narrows, leading to sharper and more selective tunneling behavior. Our results show that increasing the electric field bias leads to a decrease in the transmission probability at the first resonance peak, but this effect is not as strong for the subsequent peaks. Moreover, we find that changes in the laser field's parameter and structure parameters allow for fine control over the electronic spectra, allowing for modifications like red or blue shifts based on particular needs. The significance of comprehending the interaction among structural factors, external fields, and transmission qualities in quantum barrier structures is highlighted by our research, providing valuable information for the development and enhancement of electronic and optoelectronic systems with customized functionality. Our findings show the laser field has a considerable impact on resonant tunneling properties, opening the door to new device applications. • The transport properties of the HPTDB structure under intense laser field were investigated. • Resonant tunneling behaviors of the system are investigated with using the non-equilibrium Green's function method. • The resonant energy level is changed to vary widths parameter and heights of the barriers. • Electric field bias affects the transmission coefficient of resonant peak. • Electronic transmission can be controlled by laser field parameters. [ABSTRACT FROM AUTHOR]

[Display omitted] • Nonsymmetric 2-aryl (benz)imidazole derivatives synthesized via C-H/N-H annulation of imidazoles from lapachol moieties with internal alkynes. • Despite having similar chemical structures, the imidazoles presented differences in their excited states. • Minor structural changes can impact conformational dynamics, electronic spectra, and overall electronic properties. Nonsymmetric 2-aryl (benz)imidazole derivatives were previously synthesized via C-H/N-H annulation of imidazole derivatives from lapachol moieties with internal alkynes as an efficient tool to increase the π-system of lapimidazole derivatives. To investigate their photophysical properties, time-resolved and steady-state fluorescence measurements were carried out on dropcast film, powder, and diluted solution. Despite having the same number of single and double bonds, slight differences in their structures lead to distinct photophysical properties. The time-correlated single-photon counting measurements also demonstrated that the aspects of the temporal decay curves are dependent on the treatment of the samples during the measurements. The decay curves were relatively well fitted using an alternative method based on the exponentially modified Gaussian function, giving rise to a more complete set of fitting parameters. Finally, theoretical calculations corroborate that small structural changes in molecules can significantly alter their conformational dynamics, electronic spectra, and overall electronic behavior and stability. [ABSTRACT FROM AUTHOR]

A simple selective fluorescence probe for cadmium(II) and gallium(III) ions was designed and prepared by a reaction of hydrazone formation between pyridoxal-5′-phosphate and 5-hydrazinyl- 1H -tetrazole. The probe shows an enhanced blue fluorescence in the presence of Cd2+ ions and a yellow-green fluorescence in the presence of Ga3+ ions in aqueous DMSO. The conditional stability constants and stoichiometry of the Cd2+ and Ga3+ complexes were determined using the maximum likelihood method. Gallium(III) ions form two complexes of different structures with probe in solution. The DFT quantum chemical calculations were performed for obtaining molecular structures of probe 1 and its complexes with Ga3+ and Cd2+. Simulation of electronic absorption spectra and NMR spectra by TDDFT and GIAO methods allowed to determine the structures, which was obtained. The probe demonstrated a low detection limit of 0.19 μM for Cd2+ and 0.97 μM for Ga3+, making it suitable for water analysis. This research offers important insights into the design and enhancement of fluorescence probes for the selective detection of metal ions. • Probe 1 are synthesized for selective recognition of Cd2+ and Ga3+. • Structure of 1 are confirmed by 1H, 13C NMR, FT-IR, and mass spectrometry. • Cd2+ ions turn-on the blue fluorescence of probe 1. • Ga3+ ions turn-on the yellow-green fluorescence of probe 1. • Structure of 1 , 1 +Cd2+ and 1 +Ga3+ is studied by quantum chemistry. [ABSTRACT FROM AUTHOR]

To investigate the effect of metal center type and its coordination geometry on the electronic transitions of one-dimensional conjugated complexes, a combined experimental and computational study was conducted on a series of homo- and hetero-metallic complexes of Ru(Ⅱ) and Os(Ⅱ) with TPPZ ligand. [Display omitted] • Synthesis of monometallic and bimetallic Ru(II) and Os(II) complexes with TPPZ. • Experimental and computational study of homo- and hetero-metallic [M n (TPPZ) n+1 ]2n+ complexes. • The effect of type and arrangement of metal centers on the electronic transitions of multimetallic complexes. • The DFT and time-dependent DFT calculations for characterization of the geometries, electronic structures, excited states, and spectroscopic properties. This study investigates the impact of the type and arrangement of metal centers on the electronic transitions of multimetallic complexes through a combined experimental and computational approach. At first, homo- and hetero-metallic [Mn(TPPZ) n+1 ]2n+ complexes (M = Ru(Ⅱ) and Os(Ⅱ), TPPZ = 2,3,5,6-tetrakis(2-pyridyl)pyrazine, and n = 1 and 2) were synthesized and fully characterized. Then, density functional theory (DFT) and time-dependent DFT calculations were performed to explore the geometries, electronic structures, excited states, and spectroscopic properties of mono-, bi-, and trimetallic complexes. The comparison between experimental and computational spectra of mono- and bimetallic complexes showed excellent agreement, particularly in peak intensities and absorption energies. The visible region bands were attributed to metal-to-ligand charge-transfer (MLCT) transitions. This study offers insights into how the quantity, type, and arrangement of metal centers influence the frontier orbital energy levels and electronic spectra in homo- and heteronuclear complexes. [ABSTRACT FROM AUTHOR]

[Display omitted] • Reported the synthesis and crystal structures of two zinc porphyrins ZnT(4-Cl)PP, 1 and [ZnT(4-Cl)PP(pyz)], 2, pyz = pyrazine. • The crystal structure of 2 consists of an axial pyrazine ligand forming a penta-coordinated complex. • Fluorescence emission spectral analysis of the synthesized compounds has been studied. • DFT calculations like structure optimization, simulation of electronic spectra and Hirshfeld surface analysis were performed. • The UV–Vis spectrum of 2 exhibits red-shifted Soret band compared to 1 which supports the binding of pyrazine. This work describes the synthesis, characterization, crystal structure, and computational analyses of the zinc porphyrin [ZnT(4-Cl)PP], 1 and its pyrazine bound analogue, [ZnT(4-Cl)PP(pyz)], 2, (where T(4-Cl)PP stands for 5,10,15,20-tetrakis-(4-chlorophenyl)porphyrin and pyz represents pyrazine). Both compounds were structurally characterized by UV–visible spectroscopy, infrared spectroscopy, 1HNMR spectroscopy, 13CNMR spectroscopy and single crystal XRD. The crystal structure of the 2 consists of a zinc porphyrin with an axial pyrazine ligand forming a penta-coordinated complex with Zn1-N5(pyz) distance 2.228(3) Å. To investigate the key insights into their photophysical properties, fluorescence emission spectral analysis of the synthesized compounds has been studied. Theoretical calculations like optimization of geometry, the energy of frontier orbitals, Hirshfeld surface analysis and simulation of electronic spectra were performed which supports the experimental results. [ABSTRACT FROM AUTHOR]

• trifluoroacetic acid and chlorodifluoroacetic acid photoabsorption spectra. • absolute cross-section values in the 4.5–10.8 eV photon energy range. • valence, mixed valence-Rydberg and rydberg electronic excitations. • theoretical calculations at time-dependent density functional theory and equation-of-motion coupled-cluster singles and doubles. • photolysis rates in the earth's atmosphere (0–50 km). Synchrotron radiation has been used to record for the first time absolute vacuum ultraviolet photoabsorption cross-sections of trifluoroacetic acid (TFA) and chlorodifluoroacetic acid (CDFA) in the 4.5–10.8 eV energy range. In order to further our knowledge of the major electronic transitions and thus help interpret the photoabsorption data, theoretical calculations using time-dependent density functional theory (TD-DFT) level have been performed. These calculations have provided important information on the nature of the excited electronic states which have been assigned to valence, mixed valence-Rydberg and Rydberg transitions. Due to the lack of any information about CDFA ionic states, we also provide Equation-of-Motion Coupled-Cluster Single and Doubles (EOM-CCSD) vertical ionisation energies. Photolysis lifetimes in the Earth's atmosphere for both chemical compounds have also been estimated from the absolute photoabsorption cross-section data. [ABSTRACT FROM AUTHOR]

• Three nine coordinated monocapped square antiprismatic thorium acylpyrazolone complexes have been synthesized. • Characterization through FT-IR, 1H-NMR , TG-DTA, UV–Vis, and single crystal X-ray diffraction. • Study of covalency parameters from their electronic spectral data. • Study of solvent effect through comparative analysis of electronic spectra in different solvents. This study discusses the synthesis and characterization of three thorium complexes with a general composition of [Th(L) 4 (EtOH)] demonstrated a nine-coordinated geometry in acylpyrazolone chemistry, a novel finding supported by single crystal evidence. A detailed analysis of complex [Th(L2) 2 (DMF)] was conducted, utilizing single-crystal X-ray diffraction data and Hirshfeld surface area analysis to investigate secondary interactions, exploring the planarity and bonding characteristics of the crystals. Covalency parameters such as the Nephelauxetic ratio, Sinha parameter, bonding parameter, and angular overlap parameter were calculated from electronic spectral data, revealing positive covalency and electron delocalization across the 5f orbital for all complexes. Notably, the presence of solvent bound to the 9th coordination site of the complex suggests potential changes in covalency across different solvents, thereby indirectly impacting chemical characteristics. This research describes synthesis and characterization of three monocapped square antiprismatic nine coordinated thorium acylpyrazolone complexes with [Th(L) 4 (EtOH)] composition. Crystal features, and secondary non-covalent interactions have been examined. Covalency parameters were calculated and examined from the electronic spectra. [Display omitted] [ABSTRACT FROM AUTHOR]

• Schiff base ligands are highly explored in many fields. • Nickel Schiff base complexes are versatile. • Nickel–Nickel Schiff base complexes are structurally well-known magnetic materials. • The Ni(II)–Na(I) salen complexes are used as a catalyst and energy storage system. • Schiff base flexibility vital with ancillary ligands. Two different novel [Ni(II)–Na(I)] n and Ni(II)–Ni(II)] complexes have been synthesized successfully using a flexible tridentate Schiff base ligand. These complexes are characterized by IR and single crystal X–ray analysis and the optical properties of these complexes have been studied by UV spectroscopy (solution and solid). The [Ni(II)–Na(I)] n complexes are repeatedly connected with another Ni(II)–Na(I) unit to yield a linear polymeric chain. The Ni(II)–Ni(II) complex shows the nature of supramolecular dimeric cluster. These results are evidenced by x-ray structural analysis. Both as-obtained complexes are shown in different structures, such as hetro metal [Ni(II)–Na(I)] n ] and homo metal [Ni(II)–Ni(II)]coordination environments with the same ligand. The first one forms a linear polymeric structure whereas the second one forms a cluster. The more intense band at 2104 cm 1 is assigned to the NCS ligand of compound 1. A sharp band at 1068 cm 1 together with a band at 625 cm 1 in compound 2 is assigned to the ClO4 stretching vibrations and these bands are evidence for the presence of ionic perchlorate (non–coordinated). The electronic spectra of compounds 1 and 2 are recorded in ACN solvent to exhibit a broad peak around 380 nm due to d-d transition. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • Novel complexes have been synthesized and characterized using different analytical and spectroscopic techniques. • Powder X-rays were used to study to the determination of crystal size. • TG and DTG techniques were used to study the thermal behavior of these complexes. • The theoretical structural analysis of these complexes was performed. • The antimicrobial and anti-cancer activities of ligand and complexes has been tested. A new group of Cu(II) and Fe(III) complexes has been produced utilizing the ligand (Z)-N′-(1-(thiophen-2-yl)ethylidene)-2-(p-tolylamino)acetohydrazide (H 2 L). The chemical structure of new compounds has been established using FT-IR, 1H NMR, electronic spectra, powder X-ray diffraction, and thermal behavior. The Gaussian 09 program used the Density Functional Theory (DFT) approach to optimize the geometry of all synthesized compounds to acquire the best possible structures and significant parameters. The examination of biological aspects included the study of microbial and breast cancer cell lines. It was found that both the ligand and the complexes exhibited strong antibacterial activity against the studied bacterial species. The complexes worked as strong antifungal agents filamentous fungi like Candida albicans. The H 2 L ligand and its Cu(II) complexes (M1 and M2) were more effective against Candida albicans than Fe(III) complex, which showed no activity against Aspergillus niger. Both mononuclear and binuclear copper (II) complexes expanded their antifungal capabilities to target Aspergillus niger , surpassing the effectiveness of the standard drug. Amphotericin was used as a reference. Following testing against the MCF-7 breast cancer cell line, the reactivity of all compounds was investigated. All complexes showed an intriguingly powerful antiproliferative potential. The compounds' activities were organized like this: Cu(II) Complexes (M2, M1) > Fe(III) Complex (M3) > H 2 L Ligand. Molecular docking simulation identified the active amino acids relevant to microbial and breast cancer studies. [ABSTRACT FROM AUTHOR]

Mercaptopurine drug adsorption on metal oxide nanoclusters. [Display omitted] • The attachment of MP onto (ZnO) 12 and (MgO) 12 could lead to enhanced MP loading efficiency due to the favorable adsorption energy. • The NBO, FMO, ESP, and E ads analyses' findings were corroborated by the QTAIM analysis. • According to UV–Vis spectrum analysis, the red shift happens when the MP molecule is close to nanocage. The authors of this work examine the electrical reactivity and sensitivity of nanostructures made of Zn 12 O 12 , Mg 12 O 12 , and Be 12 O 12 to mercaptopurine (MP) in both gaseous and aqueous forms. They do their analysis using the density functional theory (DFT). The results show that the electrical characteristics of Zn 12 O 12 and Mg 12 O 12 nanoclusters are particularly sensitive to MP, suggesting that these nanoclusters may be a promising candidate for adsorption of this drug. The drug adsorption levels were ranked as MP/Zn 12 O 12 (−37.54 kcal mol−1) > MP/Mg 12 O 12 (−29.87 kcal mol−1) > MP/Be 12 O 12 (−22.42 kcal mol−1). In particular, in aqueous solutions, the compounds that were investigated shown great energetic attractiveness. The complexes' electronic spectra from the UV–Vis examination showed a shift towards lower energy levels, which could imply a high binding affinity. To gain further insight into the drug and nanocluster binding characteristics, an analysis of atoms and molecules (AIM) was performed. The results revealed that Zn 12 O 12 and Mg 12 O 12 have the potential to efficiently transport MP for drug delivery purposes. [ABSTRACT FROM AUTHOR]

• Mass-selected aniline cations in solid Ne. • UV–visible absorption spectra of aniline cations. • Franck-Condon simulation (B ← X) of aniline cations. Absorption spectrum of the electronic transition B 2B 1 ← X 2B 1 of aniline cation isolated in solid Ne at 3 K was recorded by using the newly-built mass-selective matrix isolation system. The observed broad vibronic transitions spanning between 23,000−28,000 cm−1 were assigned by the aid of quantum chemical calculations and Franck-Condon simulation. Quantum chemical calculations indicated noticeable changes in geometry between the ground state and the B state. This structural alteration activates low-frequency vibrational modes in combination with other vibrational modes, resulting in the broad appearance of this electronic transition. [Display omitted] [ABSTRACT FROM AUTHOR]

• The lateral methyl and terminal alkoxy substituents affect mesomorphism of the azo-ester compounds. • Enantiotropic nematic mesophase and wider nematic mesophase ranges were observed in the mesogenic compounds. • The rate of E-Z photoisomerization of the compounds was affected by the alkoxy chain length. A series of azo-ester-linked polymerizable liquid crystalline compounds M1-M3, containing lateral methyl substitution and different terminal alkoxy substituents, e.g., −OCH 3 , −OCH 2 CH 3 , and −OCH 2 CH 2 CH 3 have successfully been synthesized and characterized. The chemical structures of the prepared compounds were confirmed by different spectroscopic techniques. Thermogravimetric analysis revealed that all the compounds exhibited excellent thermal stability and showed two-staged decomposition patterns. The optical microscopic study revealed that all compounds displayed only the nematic phase and lateral substituent played a crucial role in the formation of single mesophase. The broad X-ray scattering peaks for M1, M2 , and M3 in the 2.5–5.5 nm−1 region was observed at temperatures of 154 °C, 85 °C, and 129 °C, respectively, upon cooling from the isotropic liquid, confirming the existence of nematic mesophase. The electronic spectra of M1-M3 showed two main absorption bands with λ max ranges of 263–266 and 369–377 nm. The E - Z photoisomerization study of M1-M3 showcased that the processes followed the first-order kinetic, and the isomerization rate decreased as the alkoxy chain length increased. On the contrary, the Z - E thermal isomerization rates for M1-M3 showed insignificant changes as the alkoxy chain length increased. [Display omitted] [ABSTRACT FROM AUTHOR]

• Synthesis, crystal structure, Spectroscopic, DFT study of 2PTALD. • UV–Visible analysis, HOMO-LUMO energy gap. • Molecular docking and dynamic simulations. • Hirshfeld surface analysis. The titled compound (E)-2,4-Dimethyl-6-(((2-(Phenylthio)phenyl)imino)methyl)phenol (2PTALD) was synthesized followed by crystallization and characterized with NMR, UV and FTIR analysis. The crystal structure of 2PTALD revealed molecular geometry and compared with theoretical results and found comparable. Based on further calculations on the optimized structure - vibrational spectra, electronic characteristics and NMR spectra compared with experimental findings which given a very consistent match. MEP, ELF and thermodynamic parameters are given idea of reactivity and stability. The HOMO & LUMO found energies signifying a significant charge transfer inside the molecule. The molecular docking of 2PTALD was done with three most suitable protein with high values of binding energies. Dynamic simulations were performed using an 8W4S protein target, and analysed interaction of ligand with protein in details. Hirshfeld surface analysis offered a comprehensive visualization of intermolecular associates in the crystal structure of 2PTALD. Overall, study presents a comprehensive investigation of Schiff base ligand 2PTALD, combining experimental and computational approaches to characterize its structure, properties, and potential applications. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • Pt-NbO x -Pt memristor exhibits asymmetric characteristics after electron irradiation. • NbO x memristor displays two types of resistive switching characteristics in a dose of 100 kGy. • Electron irradiation can quantitatively introduce oxygen vacancies on the surface of the NbO x film. • Oxygen vacancies induced by electron irradiation regulates the performance of NbO x memristor. Oxygen vacancies play a crucial role in the resistance switching process of oxides. Controlling the locations and concentration of oxygen vacancies in thin oxides films is the key to tune the performance of memristors. Electron irradiation, as a controllable chemical reduction method, has significant advantages in this regard. Here, we fabricated Pt-NbO x -Pt symmetrical two-terminal devices with the NbO x thin films exposed to electron irradiation of different doses. When the irradiation dose is high, the device's V set decreases and V set range becomes narrower, and its resistive switching performance varies by sweeping voltage in different directions. Specifically, for the NbO x films with low electron irradiation doses, non-volatile resistive switching or volatile threshold switching characteristics can be achieved when the voltage stimulus direction changes. Combined with X-ray photoelectron spectrum and electronic energy loss spectrum, it was found that surface oxygen vacancies induced by electron irradiation are the fundamental cause of these phenomena. These oxygen vacancies can alter the elemental stoichiometry of the NbO x thin film surface and regulate the growth and rupture of the conductive filaments, thereby tuning the device's performance. This work demonstrates that electron irradiation is an effective technique for introducing oxygen vacancies and provides a new approach for regulating the resistive switching performance of oxide memristors. [ABSTRACT FROM AUTHOR]

[Display omitted] • Vibrational modes of the S 0 , S 1 , and D 0 states were recorded and assigned. • The adiabatic excitation energy of the S 1 ← S 0 electronic transition was determined. • The adiabatic ionization potential was determined. The electronic and vibrational spectra of indan were explored through the utilization of Fourier transform infrared (FT-IR) spectrum, one-color resonant two-photon ionization (1C-R2PI) spectrum, and two-color resonant two-photon ionization (2C-R2PI) slow electron velocity-map imaging (SEVI) techniques in combination with quantum chemical calculations. Experimental spectra are found to be in good overall accordance with the theoretical calculations. The vibrational modes of the S 0 neutral ground state, S 1 first electronic excited state, and D 0 cationic ground state were assigned with the assistance of density functional theory (DFT) calculations. The S 1 ← S 0 electronic transition energy was determined to be 36909 ± 5 cm−1 from the one-color resonant two-photon ionization spectrum. Moreover, the adiabatic ionization energy was deduced as 68419 ± 6 cm−1 based on the SEVI spectra. [ABSTRACT FROM AUTHOR]

[Display omitted] • Neutral-ionic transition. • Vibronic effects in Raman spectra. • Interacting trimers in mixed-stacks. Infrared and Raman spectra of three isostructural charge transfer complexes (EDT-TTF-I 2) 2 TCNQF n (n = 0, 1, 2) are studied. The planar molecules in these complexes are arranged in one-dimensional stacks formed by donor–acceptor–donor (DAD) centrosymmetric trimeric units with a different degree of charge transfer between D and A. In the IR electronic spectra two bands attributed to D → D and D → A charge transfer transitions are distinguished. In the IR vibrational spectra, numerous bands related to coupling of D and A intramolecular vibrations with electrons, are seen. The electron–molecular vibration coupling is clearly seen for acceptor modes attributed to C N, C C stretching, and C H bending as well as for C C stretching donor modes. These modes are investigated as a function of temperature (T = 300–10 K). The temperature effect is especially significant for the n = 1 complex which undergoes a neutral-to-ionic phase transition. In our study we show that the electron–molecular vibration coupling has also an influence on Raman spectra. [ABSTRACT FROM AUTHOR]

• Reactions of InCl 3 with 2-formyl-8-hydroxyquinoline-derived hydrazones (H 2 L1-H 2 L2). • 2-formyl-8-hydroxyquinoline-4-nitroimidazole (H 2 L1); −4-nitrobenzene (H 2 L2) hydrazone. • The crystal structure of [In(HL2)Cl 2 (CH 3 OH)] (2) was determined. • DFT calculations showed that [In(H 2 L1)(HL1)Cl 2 ] (1) is an octa-coordinated complex. • Theoretical and experimental bond lengths of [In(HL2)Cl 2 (CH 3 OH)] (2) agreed. • The calculated and experimental electronic spectra of the complexes agreed. The reaction of InCl 3 with 2-formyl-8-hydroxyquinoline-4-nitroimidazole hydrazone (H 2 L1) in ethanol gave [In(H 2 L1)(HL1)Cl 2 ], complex (1), as the product. Experimental data and theoretical DFT calculations suggested that complex (1) presents coordination number (CN) 8, with one neutral and one anionic ligand coordinated to the metal center through the O Npy-N tridentate chelating system together with two chloride ions. The reaction with 2-formyl-8-hydroxyquinoline-4-nitrobenzene hydrazone (H 2 L2) in methanol gave [In(HL2)Cl 2 (CH 3 OH)] , complex (2), as the product while [In(HL2)Cl 2 ]·CH 3 CH 2 OH , complex (3), was formed as the product using ethanol as solvent. Experimental data indicated that in complexes [In(HL2)Cl 2 (CH 3 OH)] (2) and [In(HL2)Cl 2 ]·CH 3 CH 2 OH (3) one anionic ligand is attached to the indium(III) center through the O Npy-N-O tetradentate chelating system along with two chlorides. The crystal structure of the complex [In(HL2)Cl 2 (CH 3 OH)] (2) revealed that the indium(III) center presents CN 7. Calculated bond lengths in complex (2) were in accordance with the experimental values. The experimental and calculated electronic spectra of complexes (1) and (2) presented the same pattern and allowed the attribution of the absorption peaks to π - π* transitions. [Display omitted] [ABSTRACT FROM AUTHOR]

A generalized method for the calculation of electronic structure of disordered systems with strong electron correlations, based on Green's functions, is developed. It includes a recursive method for calculating the T -matrix of scattering on arbitrary many-particle clusters for the Green's function of the system, as well as extending this approach to the studying electronic spectra in both direct (Wannier) and reciprocal (Bloch) representations at a temperature of 0 K. The one-band Hubbard model, the correlated random field approximation, and the one-site approximation of coherent potential for the effective Hamiltonian are used in this method. The calculation of small parameter of the Green's function cluster expansion in direct and reciprocal representations shows its smallness for different parameters of b.c.c. alloys. This ensures the convergence of obtained recursive formulas for T -matrix of scattering on many-particle clusters and the applicability of pairwise approximation for T -matrix. The distributions of the electronic states in the reciprocal (as in the direct) representation demonstrate sensitivity to the changes in alloy characteristics and resulting atomic and magnetic orders, that can be used as a basis for the analysis of experimental data, for example, of positron spectroscopy, to study the defects, chemical composition and different correlations in systems. • Electronic structure of disordered systems with strong electron-electron correlations. • Green's function cluster expansion using recursive formula for T -matrix of scattering. • T -matrix takes into account multiple scattering on arbitrary many-particle clusters. • Joint method for calculating electronic spectra in Wannier and Bloch representations. • Application of electron spectra in Bloch space to positron spectroscopy data analysis. [ABSTRACT FROM AUTHOR]

• Chalcone derivatives from 3,4-dihydro-2 H -napthalen-1-one were synthesized and characterized using FT-IR, ¹H NMR, and ¹³C NMR. • DFT and TD-DFT calculations provided structural and electronic insights, with experimental and theoretical UV-Vis data in good agreement. • Compounds 3d and 3f showed potent broad-spectrum antimicrobial activity (MIC = 3.9 µg/mL). • Compound 3d exhibited the highest antioxidant activity with >75 % radical scavenging. • Molecular docking revealed strong binding affinities for compounds 3a, 3e, 3d, and 3f, with stable interactions in molecular dynamics simulations. Chalcone derivatives were synthesized from 3,4-dihydro-2 H -naphthalen-1-one using a base-catalyzed Claisen-Schmidt reaction and characterized by FT-IR, ¹H NMR, and ¹³C NMR spectroscopy. Density functional theory (DFT) with the B3LYP/6-311G(d,p) basis set was employed to explore the structural, electronic, and quantum properties of the compounds. Simulated electronic absorption spectra for compounds 3c and 3e in gas phase, DMSO, and DCM were generated using time-dependent DFT (TD-DFT). Compound 3c 's first singlet excited state shifted from 376.10 nm in the gas phase to 390.08 nm in DMSO, while compound 3e shifted from 381.58 nm to 383.54 nm in DMSO. Experimental absorption values matched the theoretical predictions, with higher oscillator strengths in DMSO and DCM indicating solvent-enhanced transition probabilities. The antimicrobial activity of the chalcones was evaluated against four bacterial strains (E. coli, B. subtilis, S. aureus , and Streptococcus spp.) and four fungal strains (R. oryzae, P. chrysogenum, A. niger , and C. albicans). Compounds 3d and 3f showed strong antibacterial activity with MIC values of 3.9 µg/mL and moderate antifungal activity. Antioxidant properties were assessed using DPPH and hydroxyl radical assays, with compound 3d demonstrating 75.8 % and 76.4 % scavenging activity for OH and DPPH radicals, respectively. ADME studies were conducted to evaluate pharmacokinetics, and molecular docking studies revealed strong binding affinities. Compounds 3a and 3e had docking scores of -8.7 kcal/mol with the E. coli protein (PDB ID: 1KZN), while 3d and 3f performed best against B. subtilis (PDB ID: 1BAG) and S. aureus gyrase (PDB ID: 2XCT), with scores of -9.1 and -8.3 kcal/mol, respectively. Molecular dynamics simulation of compound 3d with 1BAG over 100 ns confirmed stable binding. These findings suggest chalcone derivatives have strong potential for pharmaceutical development. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • Diosgenin was characterized by theoretical and experimental spectroscopic methods. • Electronic properties and MEP were investigated in various solvents. • Hirshfeld analysis and 2D fingerprint plots revealed intermolecular interactions. • Topological properties (ELF, LOL, RDG, NCI, and QTAIM) were investigated. • Docking and ADME studies confirm antitumor properties and drug likeness. This study characterizes the steroidal saponin diosgenin by theoretical and experimental spectroscopic techniques. Theoretical simulations were performed using the DFT/B3LYP/6-311++G(d,p) basis set to simulate spectroscopic, structural and other properties. Optimized geometries from simulations and experiments showed strong agreement, with R2 value of 0.99846 for bond lengths and 0.88092 for bond angles. Vibrational spectra revealed distinctive peaks for the methyl, methylene, and methine groups in diosgenin. Solvent–solute interactions on the Frontier Molecular Orbitals (FMO), Molecular Electrostatic Potential (MEP) surfaces, and electronic spectra were analyzed, revealing insights into diosgenin's behavior in different environments. The FMO energy gap shows that polar solvents like acetone, ethanol, and water have wider band gaps (6.22–6.23 eV) than non-polar solvents like benzene, chloroform, and toluene (6.17–6.20 eV), indicating stronger interactions with polar groups, enhanced stability, and reduced reactivity. NBO analysis shows substantial stabilization energy (14.71 kJ/mol) when electrons from oxygen's (O 1) lone pair are donated to the anti-bonding orbital of O 2 C 15 through the transition of LP (2) → σ*. The carbon (C 15) situated between oxygen (O 1) and (O 2) exhibits increased electronegativity (−1.65605 e), confirming the electronegativity of the oxygen atoms. Hirshfeld surfaces shows that the crystal structure is mainly influenced by H...H (90.7 %) interaction. Topological analyses revealed molecular interactions and chemical bonding within diosgenin, highlighting its diverse chemical functionalities. Furthermore, molecular docking and ADME predictions underscores diosgenin's potential biological activity against human hexokinase (−8.09 kcal/mol) and phosphofructokinase (−8.35 kcal/mol), suggesting its efficacy as an antitumor drug. [ABSTRACT FROM AUTHOR]

[Display omitted] • A robust optical sensor harnessing dithizone-cyanide adduct for cyanide detection. • A miniaturized dual-wavelength β-correction spectrophotometry for trace detection of cyanide ions. • Complete assignment of mechanism and optimization of extraction variables. • Validation in terms of student's t and F test at 95% confidence. Cyanide toxicity in water significantly threatens public health and the environment. To address this, a miniaturized simple, low-cost, selective and sensitive direct dual wave β-correction spectrophotometric probe has been established for cyanide detection in water. The dual-wavelength β-correction spectrophotometry enhances the selectivity and sensitivity of the probe in the presence of interfering species. The assay relies a highly selective nucleophilic addition of cyanide ions to dithizone (H 2 Dz) as chromogenic reagent in aqueous media of pH 6.8–7.2, forming a red-colored cyano H 2 Dz adduct. The electronic spectrum of the formed adduct displays a sharp absorption peak at λ max = 480 nm, enabling precise colorimetric detection. The molar absorptivity and Sandell's sensitivity index for the cyano H 2 Dz adduct with and without β -correction spectrophotometry were 5.62 × 103, and 1.79 × 103 L mol−1 cm−1, and 0.002 and 0.0033 µg cm−2, respectively. Beer's law and Ringbom's plots are valid in the range 0.01–5.0 and 0.06–2.0 µg mL−1 CN– concentration, respectively. The limits of detection (LOD) and quantification (LOQ) improved from 1.03 × 10−1 and 3.13 × 10−1 μg/mL using ordinary spectrophotometry to 2.8 × 10−2 and 8.7 × 10−2 μg mL−1 employing β-correction spectrophotometry. The probe offers rapid response, good anti-interference ability, reproducibility, and cost-effectiveness. The probe was successfully applied for detection of trace levels of cyanide ions in water with good repeatability. It has been also validated in water samples with good recoveries (99.2 ± 5.02 %). The experimental Student t test (t exp = 1.2–1.5) was lower than the critical (t exp = 2.78) at 95 % probability (n = 5). The stoichiometry and mechanism of formation of the cyano adduct were assigned and addressed. [ABSTRACT FROM AUTHOR]

• Three Ru-based compounds 2–4 were synthesized using trans -[RuII(dmpe) 2 Cl 2 ] (1). • The relative cell viability of compounds 1–4 has been investigated. • Compounds 2 – 4 have better activity than that of cisplatin in higher concentration. Compound trans -[RuIII(dmpe) 2 Cl 2 ] 2 (PF 6) 2 (2) (dmpe = 1, 2 - bis (dimethylphosphino) ethane) was obtained by directly reaction of trans -[RuII(dmpe) 2 Cl 2 ] (1) with [Cp 2 FeIII(PF 6)]. trans -[RuIII(dmpe) 2 Cl 2 ] 2 (FeIIIX 4) 2 (X = Cl, 3 ; X = Br, 4) were prepared by reaction of compound 1 with FeX 3 (X = Cl, Br), respectively. Compounds 2 – 4 were characterized by IR, electronic absorption spectra, elemental analysis and Single-crystal X-ray diffraction, respectively. Single-crystal X-ray diffraction studies indicate that the ruthenium atoms in compounds 2 – 4 all define a slightly distorted octahedron with a [RuP 4 Cl 2 ] coordination core, and the iron atoms in anion FeX 4 −of compounds 3 and 4 displays the expected tetrahedron with a [FeX 4 ]− coordination core. Both metal-to-ligand charge-transfer (MLCT) and ligand-to-metal charge-transfer (LMCT) transitions exhibit in the lectronic absorption spectra of compounds 2 – 4. The in vitro activity of compounds 1 – 4 was evaluated in A549 and HeLa as well as MCF7 cell lines. The relative cell viability of compounds 2 – 4 on A549, HeLa and MCF7 cancer cells is in the order of 2 > 3 > 4 > 1 by CCK-8 method. Compounds 2 – 4 have better activity than that of cisplatin in higher concentration, especially compound 2. A library of compounds trans -[RuIII(dmpe) 2 Cl 2 ] 2 (PF 6) 2 (2 , dmpe = 1, 2 - bis (dimethylphosphino) ethane) and trans -[RuIII(dmpe) 2 Cl 2 ] 2 (FeIIIX 4) 2 (X = Cl, 3 ; X = Br, 4), were prepared using trans -[RuII(dmpe) 2 Cl 2 ] (1) as the starting material and characterized by spectroscopic methods and single crystal X-ray diffraction. The in vitro activity of these compounds was evaluated in A549 (human lung adenocarcinoma), HeLa (human cervical cancer), and MCF7 (human breast adenocarcinoma) cell lines. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] The monoclinic crystal system β-gallium oxide (β-Ga 2 O 3) is an advantageous semiconductor, characterized by a substantial bandgap of approximately 4.8 eV, exceptional stability under ambient conditions, and transparency to ultraviolet (UV) light. In practical applications, it is critical to effectively manage defects within β-Ga 2 O 3. Failure to rigorously control defect types and concentrations can significantly compromise device stability and reliability. Among the prevalent and impactful defects, Ga intrinsic vacancies notably affect the optoelectronic performance of β-Ga 2 O 3 , yet they have not been comprehensively studied using suitable generalized approximations. This paper systematically examines the electronic and optical properties of β-Ga 2 O 3 with intrinsic Ga vacancies using hybrid functional methods combined with the shell DFT-1/2 approach. Key properties analyzed include electronic bandgap and density of states, structural properties like elastic constants and phonon dispersion, and optoelectronic properties such as permittivity, absorption spectra, and electronic energy-loss spectra. Detailed discussion is provided on the formation energy curves of these Ga intrinsic defects. [ABSTRACT FROM AUTHOR]

[Display omitted] • DFT calculations of (S)-4-((S)-2-Phenyl-butyl)-4,5-dihydro-oxazol-2-ylamine [ RO5256390] in gas phase and solvent phase. • Spectral (FT-IR, confocal Raman, UV–vis and NMR) investigations. • NBO analysis investigates the charge transfer interactions within the compound. • Solvent effect studied using polar (DMSO) and non-polar (chloroform) solvents. • Molecular docking studies of RO5256390 with TAAR1, 5-HT 2c R and hAChE proteins. In this work, we use DFT B3LYP/6–311++ G (d, p) level of theory to report the effects of polar solvent DMSO and non-polar solvent chloroform on the structural, electronic, and vibrational spectral properties of the trace amine associated receptor 1 (TAAR1) full agonist RO5256390. The molecule is optimized in both solvent and gas phases, and the optimized parameters are calculated and compared with experimental values. The variations observed in the geometric parameters and the chemical shift values for hydrogen atoms in the NMR spectra reveal the possibility for N–H∙∙∙O intermolecular hydrogen bonding. Mulliken atomic charge distribution analysis of the compound in both the solvent phase (DMSO and chloroform) and gas phase uncovers that the polarity of the title compound is affected by the polar aprotic solvent DMSO and the non-polar solvent chloroform. Simulated IR and Raman spectral results of the compound agree well with the experimental FT-IR and confocal Raman spectra. The effect of solvents on the electronic absorption spectra of the compound is determined using the TD-DFT B3LYP/6–311++ G (d, p) method. The global reactivity descriptors and other excited state characteristics of the compound in DMSO and chloroform were determined by FMO analysis in compliance with UV–visible spectroscopy. The bandgap fluctuations in the excited state demonstrate that RO5256390 is impacted by both DMSO and chloroform. NBO analysis is utilized to examine the unique intramolecular charge transfer interactions that take place within the molecule. Electronegative nitrogen and oxygen atoms in the oxazole moiety initiate intermolecular charge transfer (ICT) in the molecule primarily through highly stable n → π* interactions. Using the same theoretical level, NMR spectral analyses were also conducted in the gas phase and solvation using the GIAO method. Molecular docking simulations were performed to determine the potential of RO5256390 as a multi-target by comparing the activity of the compound towards the TAAR1, 5-HT2cR, and hAChE proteins. [ABSTRACT FROM AUTHOR]

The structural, optoelectronic, and transport features of novel X 3 MgNa (X = Cl, Br, and I) antiperovskites compounds are revealed by using the density functional theory. The structural stability of all of the compounds under consideration has been verified by using the Birch-Murnaghan equations of states, which indicate that all compounds have structural stability due to ground-state energy levels being negative. The electronic band structure and TDOS results reveal that the electronic band gap of Cl 3 MgNa is 4.22 eV, Br 3 MgNa is 2.18 eV, and I 3 MgNa is zero eV. The partial density of state PDOS results demonstrate that the formation of the conduction and valence bands is due to the hybridization of Cl- 3p , Br- 4p , Na-3p, and I- 5p states. In terms of optical results, reverse perovskite with Br as a cation has shown much better optical conductivity in the ultraviolet range. Therefore, Br 3 MgNa is a potential candidate among all the compounds for optoelectronic-based applications. The Boltztrap code, which is patched with WEIN2K code, has been used to compute the thermoelectric characteristics of the examined compounds. Br 3 MgNa has a greater power factor, a high electrical conductivity, and a figure-of-merit; ZT approaches unity, indicating a promising option for thermoelectric applications. • X 3 MgNa (X = Cl, Br, and I) antiperovskites compounds were studied by FPLAPW method for photovoltaic and thermoelectric properties. • To analyze the structural,dynamical stability and thermodynamic stability by tolerance factor, phonon dispersion, cohesive energy, and enthalpy of formation. • High absorption coefficients in the ultraviolet (UV) range and low reflectivity are highly valuable for optoelectronic applications. • The Br 3 MgNa is the best material due to its high figure of merit and power factor. [ABSTRACT FROM AUTHOR]

• A series of based Schiff derived from phenylferrocene (3a-3j) were synthesized. • DFT and molecular docking studies were also conducted for the active compounds. • Studies were conducted on FabX with a novel based Schiff of phenylferrocene derivatives. • Hirshfeld surface analysis was employed to examine intermolecular interactions. • Theoretical calculations were performed, including structure optimization, molecular orbital energy calculations, and electronic spectra simulations. In three steps, ferrocene-derived Schiff bases were synthesized, beginning with an arylation reaction, followed by a reduction reaction. The last step describes a condensation reaction between 4-ferrocenylaniline 2a and various aromatic aldehydes in ethanol under reflux. Several techniques were used to determine the structures of the prepared compounds, including 1HNMR , 13CNMR , FTIR, UV/Vis and single crystal X-ray diffraction for compounds 3a, 3f , and 3j. Hirshfeld surface analysis measurements were also performed to measure the interaction energies between molecules. Moreover, the geometric structure of the selected compound (3a, 3f , and 3j) was optimized using a computational analysis involving density functional theory (DFT) calculations based on B3LYP/6–31 G (d, p). Strong binding affinities were observed via both hydrophobic and H-bond interactions with pertinent molecules when molecular docking investigations were conducted on the target crystal structure, the FabX (7e1q). The maximum binding energy is found in the 3d , at -7.99 kcal/mol. Therefore, it is feasible that this structure will work well as a potential lead structure for the synthesis and design of stronger inhibitors that can be used in conjunction with anti-corrosive drugs to treat gastric cancer. Interactions 2D molecular docked, HOMO, LUMO, ESP and Crystal structures for the newly synthesized ferrocene 3a-3j. [Display omitted] [ABSTRACT FROM AUTHOR]

• Crystallographic and spectroscopic site symmetry are discussed in relation to transition intensities. • The relationship between coordination type, number, geometry and spectra of Eu3+ complexes is shown in detail. • The factor primarily affecting hypersensitivity is ligand polarizability. • The hypersensitive ratio is not a marker of a certain site symmetry but can change according to site symmetry. • A new model is demonstrated to calculate the hypersensitive ratio of Eu3+, in agreement with experimental data. • Site symmetry, 0–0 energy level, and hypersensitivity ratio of 262 different europium complexes are tabulated. The red or orange emission spectra of tripositive europium have led to thousands of publications and to phosphor applications. The orange emission mainly arises from the 5D 0 → 7F 1 transition (A), whereas in other cases, the red emission is due to the 5D 0 → 7F 2 transition (B), with a different mechanism. The intensity ratio B/A, which is commonly labelled R 2, has been termed the asymmetry ratio and has been used as a probe of europium site symmetry in a material. We demonstrate that R 2 is not an exclusive indicator of site symmetry, although it does vary if there is change in the structural symmetry of the coordination environment. We propose the new term 'hypersensitivity ratio' to replace 'asymmetry ratio'. The concepts of crystallographic and spectroscopic site symmetry are reviewed, together with the theoretical basis of the electronic spectra of Eu3+. Structures of europium complexes with coordination numbers between 6 and 12 are illustrated and previous interpretations of hypersensitivity are discussed. A tabulation of spectroscopic and crystallographic data is given and analyzed for 262 europium compounds. Moreover, new calculations of the ratio R 2 are presented for selected examples from the table, and these possess good agreement with the experimental data. Other factors which can affect the value of R 2 are discussed. [ABSTRACT FROM AUTHOR]

[Display omitted] • Increasing the number of conjugated C=C bonds can inhibit the occurrence of ESIPT reaction. • The ICT process can be promoted by increasing the number of conjugated C=C bonds. • The difficulty of the ESIPT reaction can be judged by the potential energy curves. The electronic structure of the molecule is significantly influenced by the number of conjugated C=C bonds. In this work, the influence of the conjugated C=C bonds of the SNCN derivatives on the excited state intramolecular proton transfer (ESIPT) and intramolecular charge transfer (ICT) properties are studied by density functional theory (DFT) and time-dependent density functional theory (TDDFT). The calculation level is proved to be reasonable by calculating electronic spectra. The hydrogen bond parameters, infrared vibrational frequency (IR), reduction density gradient (RDG) isosurface, topological analysis and potential energy curves of SNCN derivatives in ground state (S0) and the first excited state (S1) are analyzed. According to theoretical research results, ESIPT reaction has a higher likelihood of occurring in the S1 state. Moreover, the ESIPT reaction becomes more challenging to occur with the number of conjugated C=C bonds rising. Finally, the analyses of the frontier molecular orbitals (FMOs), dipole moment and charge transfer transition confirm that the ICT effect is aided by the increased number of conjugated C=C bonds. This work indicates that the number of conjugated C=C bonds can regulate the ESIPT and ICT processes, which provides guidance for the study of fluorescent groups with similar characteristics. [ABSTRACT FROM AUTHOR]

[Display omitted] • Synthesized ternary Dy(III) complexes utilizing 1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedione and 1,10-phenanthroline derivatives. • Noticeable dipolar paramagnetic shifts in 1H NMR. • Conducted photoluminescence analysis to reveal impact of various neutral ligands on the luminosity. • Hyperintense electric dipole peak at 575 nm (ΔJ=2), attributed to asymmetry in complexes, is responsible for yellow emission. • Correlation of band gap data derived from electronic spectra and voltammetry for D1-D4 indicates their potential application in semiconductor devices. The diketone 1,1,1–trifluoro–5,5–dimethyl–2,4–hexanedione was used to prepare eight–coordinated ternary dysprosium (III) complexes, namely, [Dy(TDH) 3 Phen] (D1), [Dy(TDH) 3 P1] (D2), [Dy(TDH) 3 P2] (D3) and [Dy(TDH) 3 P3] (D4) employing an in-situ approach. From FT–IR and 1H NMR, it is suggested that dysprosium (III) ion is coordinated with three diketone moieties through oxygen atom and one neutral moiety via nitrogen atom. In the photoluminescence (PL) emission spectrum of Dy3+ complexes, well–defined peaks were obtained at around 480 nm, 575nm and 660 nm due to 4F 9/2 → 6H J (J=15/2, 13/2 and 11/2). Color parameters obtained from the emission spectra indicate that the synthesized complexes emit a yellow color primarily due to ΔJ=2 transition. All the synthesized complexes are characterized by a single luminescent centre, as evidenced by monoexponentially fitted decay profiles. [ABSTRACT FROM AUTHOR]

In this study, the ligands were optimized at the B3LYP/6-31G(d) level and the complexes were optimized at the B3LYP/LANL2DZ/6-31G(d) level. Spectroscopic properties (IR, 1H NMR and 13C NMR) values ​​were taken from the calculation files. MOED was calculated using B3LYP/PBE0 methods. Egap values ​​were calculated and compared. Molecular docking study was applied to ligands and complexes and the results were interpreted. It was predicted that the ligands and complexes could be breast cancer drugs. [Display omitted] In this study, 1-(Acridin-9-yl)-3-methyl-benzimidazolium chloride (3a), 1-(Acridin-9-yl)-3-ethyl benzimidazolium bromide (3b), 1-(Acridin-9-yl)-3-benzyl benzimidazolium bromide (3c) and 1-(6-chloro-2-methoxyacridin-9-yl)-3-methyl benzimidazolium chloride (3d) ligands and Ag [1-(acridin-9-yl)- 3-methyl benzimidazolydiene] 2 (5a), Ag [1-(acridin-9-yl)-3-ethyl benzimidazolydiene] 2 (5b), Ag [1-(acridin-9-yl)-3-benzyl benzimidazolydiene] 2 (5c), Ag [1-(6-chloro-2-methoxy-acridin-9-yl)-3-methyl benzimidazolydiene] 2 (5d) complexes and hypothetical Au(I) complexes were analyzed by computational chemistry methods. The experimentally measured IR spectra of 3a, 3b, 3c, 3d ligands and their Ag(I) complexes were compared with the values calculated by the B3LYP, B3PW91, M062X methods. B3LYP/6-31G(d) for ligands and B3LYP/LANL2DZ/6-31G(d) for complexes were determined as the best computation level. By optimizing ligands and their Ag(I) and Au(I) type complexes in the gas phase, characterization calculations (IR and NMR spectra), electronic properties (MOED, HOMO and LUMO contour diagrams), some molecular properties (HOMO, LUMO, GAP, chemical hardness, chemical potential, ionization energy, electron affinity, electrophilicity index) were examined. Additionally, HOMO and LUMO energies were calculated with the PBE0 method. Energy gap values were calculated and proven by comparing with the B3LYP method.Using the Hex 8.0 docking program, the binding energies of the molecules against the breast cancer cell line (MCF7 (PDB: 3VHE)) were calculated. They were docked against the breast cancer cell line (MCF7 (PDB: 3VHE)) to predict their anticancer activities. By examining the binding energies of ligand and complexes, it was estimated that the anticancer activity of Au(I) complexes was higher. [ABSTRACT FROM AUTHOR]

The electronic absorption spectra of CuH and AgH molecules are calculated using the analytical expression for the spectral density related to the thermal dipole time correlation function. In addition, the vibronic transition probabilities between the initial and final states are determined by calculating the transition dipole moments and the Franck-Condon factors using the LEVEL program. The spectroscopic constants recently obtained from MRCI + SOC calculations are used to calculate the absorption spectral line shapes of CuH and AgH molecules and plotted in the time and frequency domains for the vibronic transitions from the ground state Ω = 0+(I) to the excited states Ω = 0+(II), 0+(III), 1(I), 1(II), 1(III), and 1(IV) for CuH and to the excited states Ω = 0+(II), 0+(III), 0+(IV), 1(II), 1(III), 1(IV), 1(V), and 1(VI) for AgH. [ABSTRACT FROM AUTHOR]

In the two papers, (i) Pontremoli C, Chinigò G et al. Photosensitizers for photodynamic therapy: structure-activity analysis of cyanine dyes through design of experiments. Dyes Pigments 2023; 210:111047 and (ii) Yoo N, Lim JY et al. A study on red cyanine dyes employing bis(fluorosulfonyl)imide anions for color filters of virtual and augmented reality displays. Dyes Pigments 2023; 220:111734, it was suggested that the short wavelength sub-band in the electronic absorption spectra of symmetrical cyanine dyes corresponds to the HOMO-LUMO+1 electronic transition. However, all experimental observations lead to the explanation that the fine structure in the spectra is a vibronic fine structure and a sub-band is a vibronic transition from v = 0 to v ', where v is the vibrational quantum number of the totally symmetric carbon-carbon valence vibration of the polymethine chain in the ground electronic state S 0 and v ' is that in the first excited electronic state S 1. The long wavelength sub-band corresponds to the vibronic 0–0 transition and the first short wavelength sub-band to the vibronic 0–1 transition. [ABSTRACT FROM AUTHOR]

The development of highly sensitive, selective, and reusable gas sensing devices is crucial for the detection of toxic gases in the environment. Here, we using density-functional theory and the nonequilibrium Green function method to investigate the electronic properties of two-dimensional (2D) Dirac cone Borophosphene (BP) monolayer and its application in gas sensors. Our results reveal that the pristine BP nanodevice exhibits significant anisotropic transport properties at low bias voltage, with the maximum anisotropy ratio reaching on the order of 105, which far exceeding that of BC 5 monolayer and biphenylene network monolayer. Moreover, C 2 H 2 , C 2 H 4 , and HCHO exhibit chemical adsorption on BP monolayer, while CH 3 OH and CH 4 demonstrate physical adsorption. The transport characteristics of BP monolayer nanodevices are highly influenced by the adsorption of C 2 H 2 , C 2 H 4 , and HCHO, indicating the potential of BP monolayer in constructing gas sensors for detecting these gas molecules. In addition, the BP-based gas sensor displays enhanced sensitivity towards HCHO and C 2 H 4 , with gas sensitivities along the zigzag and armchair directions reaching 61 % and 215 %, respectively. Furthermore, the study also examined the influence of various environmental conditions, specifically O 2 and H 2 O on the system under investigation. Finally, by analyzing the local density of states in the zigzag and armchair directions of the BP-based gas sensors after HCHO and C 2 H 4 adsorption, the microscopic mechanism of the BP monolayer with high sensitivity to HCHO and C 2 H 4 gas molecules is systematically revealed. These findings offer promising avenues for the utilization of novel 2D nanomaterials in the design of next-generation gas sensing devices. [ABSTRACT FROM AUTHOR]

A tungsten mixed-valance polythio complex and a η 2 -dithioacetate chromium complex has been isolated and characterized. [Display omitted] • A trinuclear tungsten oxo-polythio mixed valance complex [{Cp*WCl(μ -S) 2 } 2 WO], 1 is synthesized. • An efficient method for the synthesis of a η 2 -dithioacetate chromium complex [Cp*Cr(CO) 2 (η2 -S 2 CCH 3)], 2 is established. The structures and bonding of polythio complexes having group 6 metals are described. A trinuclear tungsten mixed valence complex, [{Cp*WCl(μ -S) 2 } 2 WO], 1 along with known [ syn- (Cp*WS) 2 (µ -S) 2 ] and [ anti- (Cp*WS) 2 (µ -S) 2 ] are synthesized by the thermolysis reaction of [Cp*WCl 4 ] with [LiBH 4 ·THF] followed by addition of 2-mercaptobenzothiazole (MBT-C 7 H 5 NS 2). The electronic properties of these complexes associated with central metal atoms have been evaluated through UV–vis absorption spectra. Further, a η 2-dithioacetate chromium complex, [Cp*Cr(CO) 2 (η2 -S 2 CCH 3)], 2 was synthesized by the reaction of [Cp*Cr(CO) 3 Me] with [LiBH 4 ·THF] followed by the treatment of carbon disulfide (CS 2). Both complexes 1 and 2 were characterized using multinuclear NMR, IR spectroscopy, mass spectrometry, as well as single-crystal X-ray diffraction. In addition, density functional theory (DFT) calculations were conducted to interpret and study the nature of bonding and electronic structures of 1 and 2. [ABSTRACT FROM AUTHOR]

[Display omitted] • The π-conjugated bridges affecting ESIPT and photophysical properties is comprehensively investigated. • The extension of π-conjugated bridges will inhibit the ESIPT process. • The π-conjugated bridge is positive correlated with the red-shift and intensity of fluorescence peaks. • The fluorescence peak of NHP-2 exhibits a maximum red shift to 720 nm. The effect of extended π-conjugated bridge on the excited state intramolecular proton transfer (ESIPT) process and photophysical property of (E)-1-(1-hydroxynaphthalen-2-yl)-3-(2,3,6,7-tetrahydro-1H,5H-pyrido[3,2,1ij]quinolin-9yl)prop-2-en-1-one (NHP) was investigated using the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) methods. Theoretical analyses demonstrate that the intramolecular hydrogen bonds (IHBs) with the studied molecules are strengthened to varying extents in the excited state. Specifically, as the π-conjugated bridge is extended, the ESIPT process becomes increasingly challenging due to the elevated energy barrier. Meanwhile, the fluorescence peak prominently intensifies and red-shifts to 720 nm. The study is expected to provide new insights into ESIPT-type red-emitting materials. [ABSTRACT FROM AUTHOR]

• Structural exploring the heterocyclic compound IMCBH. • Antibacterial and antifungal activities were applied on the synthesized Schiff base. • Quantum approach, using DFT, described the electronic and topological analysis. • Solid surface layer of IMCBH was generated for electronic band and DOS analysis. • Molecular docking and molecular dynamic simulation were performed to evaluate the bio complex stability. The synthesis of (E)-N'-((1H-indol-3-yl) methylene)-4-chlorobenzohydrazide (IMCBH) (A2) was achieved by reacting indole-3-carboxyaldehyde with 4-chlorobenzohydrazide. Their different biological properties, including antibacterial and antifungal activities, were assessed. The synthesized heterocyclic compound was characterized by its TLC, melting point, FT-IR, 1H, and 13C NMR spectral studies. Biological studies were considered to predict the effect of ligand-DNA complexed behavior. The computational methods induce an important impact to on understanding the molecular and electronic behavior of spectrum heterocyclic compounds. Using the more widely used DFT methods, the structural and electronic behavior of the synthesized IMCBH were computed. Quantum chemical reactivity parameters were calculated to reveal the active site's behavior towards other electronic-system variety. TD-DFT level was performed to depict the UV–vis and ECD spectra. Further studies were performed on the designed organic layer of the tested compound, such as electronic band structure and DOS to investigate the surface electronic properties in charge distribution. Also, Forcite dynamics on the organic surface were considered to predict the stability of the proposed solid layer. Regarding the antibacterial activity, IMCBH was docked against 6KWT target protein aiming to antibacterial effect comparison relating to co-crystalized control. Molecular dynamic simulation was performed to investigate the degree of docked pose stability according to crucial RMSD, RMSF, and H-bonds parameters. [Display omitted] [ABSTRACT FROM AUTHOR]

• New metal complexes were synthesized using metformin and β-diketones as ligands. • Characterization of the complexes was done using various analytical techniques. • Antimicrobial and cytotoxicity were tested on complexes with and without AuNPs. • Cytotoxicity tested in vitro on breast and liver cancer cell lines. • Promising antimicrobial activity and cytotoxicity were detected. A new series of VO(IV), Cr(III), and Cu(II) complexes have been synthesized by condensation of metformin with β-diketones (acetylacetone, benzoylacetone, dibenzoylmethane) in the presence of metal salts. The elemental analysis, magnetic susceptibility, conductivity assessments, Infra-Red, UV–visible spectroscopy measurements, SEM, XRD, ESR, GCMS–, DTA, and DTG were used to characterize the novel compounds. The results show that every complex has a metal: ligand ratio of 1:1. The complexes exhibit distorted tetrahedral structural geometry for Cu(II), square pyramidal and octahedral geometry for VO(IV), and octahedral geometry for Cr(III), according to their electronic absorption spectra and magnetic susceptibility studies. Using the computer program Expo2014, crystallographic parameters were estimated for the complexes. The outcomes show that every complex has triclinic crystal structures with the space group P-1, apart from complex [VOL1OSO 3 ], which has a monoclinic structure with the P 1 2 1 space group. In contrast to the complex [VOL1OSO 3 ], which includes monodentate sulfate, conductivity data, XRD, EDX, and GC–MS verified the purity and composition of the compounds being studied. IR data showed that the complexes Na.[VOL2O 2 SO 2 ] and Na.[VOL3O 2 SO 2 ] has bidentate chelating sulfate ion. TG, DTG, and DTA have all been used to investigate the complexes' thermal stabilities. Some Schiff-base metformin complexes under investigation had their biological activity evaluated both with and without the addition of AuNPs. Various bacteria and harmful fungi strains have been used to screen the antimicrobial activity. The findings indicate that only copper-loaded Schiff base complexes on AuNPs gave promising results versus Staphylococcus aureus, Escherichia coli, Salmonella, and Candida albicans. On human cell lines of breast cancer (MCF7) and cancer of the human liver (HEPG2), in vitro cytotoxic activity was tested. Results showed that vanadium benzoylacetone doped with gold nanoparticles, with an IC50 value of 7 µg/ml against the HEPG2 cell line and 9.8 against MCF7 has the most effective cytotoxic effect. [Display omitted] [ABSTRACT FROM AUTHOR]

In this paper we analyse quantized spin waves (also referred to as magnons) in bilayers of two-dimensional van der Waals materials, like Vanadium-based dichalcogenides, VX 2 (X = S, Se, Te) and other materials of similar symmetry. We assume that the materials exhibit Dzyaloshinskii–Moriya interaction and in-plane easy-axis magnetic anisotropy due to symmetry breaking induced externally (e.g. by strain, gate voltage, proximity effects to an appropriate substrate/oberlayer, etc.). The considerations are limited to a collinear spin ground state, stabilized by a sufficiently strong in-plane magnetic anisotropy. The theoretical analysis is performed within the general spin wave theory based on the Holstein–Primakoff–Bogoliubov transformation. Accordingly, the description takes into account quantum antiferromagnetic fluctuations. However, it is limited to linear spinwave modes. The Dzyaloshinskii–Moriya interaction is shown to modify the spin wave spectrum of the bilayers, making its low energy part qualitatively similar to the electronic spectrum of the Rashba spin–orbit model. • Spin-wave dispersion for two-dimensional VX2 TMD bilayer with DMI is evaluated. • Spin wave spectrum is asymmetric with respect to the spin wave propagation direction. • Spin wave spectrum in the presence of DMI mimics the spectrum of 2D electron gas with Rashba coupling. • In the presence of DMI, the two spin-wave modes are not reciprocal and well resolved. [ABSTRACT FROM AUTHOR]

[Display omitted] • Complete vibrational assignments of all species and its harmonic scaled force constants are reported. • NBO and AIM calculations support the higher stability of monohydrate dimer due to the six H bonds interactions. • The monohydrated dimer reveals a higher solvation energy in aqueous solution. • The monohydrate dimer is the most reactive species, as revealed by the lowest gap value. • Anhydrous and monohydrate species evidence by NBO calculations a very important delocalization of electrons. Experimental FT-IR, FT-Raman and UV spectra have been combined with hybrid B3LYP/6–311++G** calculations and the scaled quantum mechanical force field (SQMFF) methodology to study structural and vibrational properties of monohydrated dimer (MD) of violuric acid in gas and aqueous media. Complete vibrational assignments and its scaled force constants are reported together with the corresponding to anhydrous and monohydrate monomer. From four anhydrous C1, C2, C3, C4 monomers, C4 is the most stable in both media. In solution, the initial structure of C2 change to the tautomeric species most stable C4. The MD reveals a higher solvation energy while natural bond orbital (NBO) and atoms in molecules (AIM) calculations support the higher stability of this species due to the six H bonds interactions and to its higher expansion of volume in solution. The MD is the most reactive species, as revealed by the lowest gap value and by high global electrophilicity and most negative global nucleophilicity indexes. Very good concordances are observed among the predicted IR, Raman, 13C NMR and UV spectra and the corresponding experimental ones. Comparisons of predicted 13C NMR and electronic spectra with the experimental one show that those three species of violuric acid could be present in aqueous solution. Similar f(νC=O) and f(νC-O) force constants for the three species are justified by the important delocalization of electrons evidenced in anhydrous and monohydrate species by NBO calculations. [ABSTRACT FROM AUTHOR]

In this work, for the first time, an extensive theoretical investigation of the structural and electronic properties of the van der Waals (vdW) bilayer heterostructures of two-dimensional (2D) Gallium Sulphide (GaS)/Indium Sulphide (InS) and Gallium Selenide (GaSe)/Indium Sulphide (InS), is performed using density functional theory calculation. In this context, the effects of natural and artificial interlayer stacking configurations, and externally applied out-of-plane direction electric field are emphasized. The structural, thermal, and dynamic stabilities of individual bilayers are assessed from the cohesive energy/interlayer interaction energy, phonon spectrum, and molecular dynamics evolution, respectively. The effects of the vdW bilayer environment on the in-plane structural parameters like lattice vector, bond length, and bond angle of the constituent monolayers are comprehensively investigated. The electronic properties are estimated from the band edge energy, the density of states, energy bandgap, and interlayer energy band alignment, which are systematically analysed from the interlayer interactions in terms of interlayer distance, out-of-plane charge distribution, and interlayer charge transfer. The key findings demonstrate that the interlayer stacking engineering and applied out-of-plane electric field can induce unique and tailor-made modulations in the overall electronic properties of GaS/InS and GaSe/InS bilayer, which can be exploited in favour of electronic/optoelectronic applications. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • Synthesis of novel Phenol based Ni (II) complex with labile aqua molecules. • Generation of in situ unsaturated Ni (II) centre. • Low toxicity against normal peripheral blood mononuclear cells and low toxicity. • Highly efficient anti-cancer activity against different mouse and human cancer in vitro. • Mechanism of anti-cancer effect involves p53 transcriptional activation mediated increase in proapoptotic genes. • Showes potent anti-migration and epithelial-Mesenchymal transition against highly aggressive human breast cancer cells thus suggesting ant-metastatic effect and potential drug candidacy. From the discovery of the anticancer activity of "cisplatin", various type of numerous mononuclear platinum (II) complexes has been evaluated for antitumor activities, though therapeutic use is limited due to side effects and resistance. In this study, A unique mixed ligand mono nuclear octahedral Ni (II) complex [NiL(H 2 O) 2 ].0·.5H 2 O (1) [H 2 L = N,Nʹ-dimethyl-N,Nʹ-bis (2-hydroxy-3,5-di methyl benzyl)-ethylenediamine] with tetra dentate phenol based ligand with N 2 O 2 donor environment along with two labile water molecules was synthesised. The complex (1) is structurally characterized by spectroscopic tools including single-crystal X-ray diffractometer. Complex (1) crystallizes in monoclinic space group P 2 1/n with a = 10.4871(17) Å, b = 20.860 (4) Å and c = 20.955(4) Å. The UV – visible spectra show two peaks around 507 nm and 367 nm due to spin-allowed 1A 1g → 1A 2g and 1A 1g → 1B 1g transitions respectively as expected for a square planar d8 system. Mixed ligand octahedral nickel (II) complex with facially coordinating tetra dentate phenol-based ligand (H 2 L) is in association with two water molecule as ancillary ligand. Two water molecules associated with coordination zone of nickel (II) centre is loosely bound. In this present study, we have evaluated the anti-cancer properties of Complex (1). We found that Complex (1) show potent cancer cell killing activity in case of poorly invasive mice and human cancer cell lines. Complex (1) trigger apoptosis chiefly via p53 dependent pathway. Complex (1) also inhibits cancer cell migration and epithelial to mesenchymal transition in case of metastatic breast cancer cells suggesting potent anti-cancer properties of complex (1). [ABSTRACT FROM AUTHOR]

We report the studies of electronic and optical properties of Er 2 Ti 2−x Mn x O 7 (x = 0, 0.1, & 0.2) through combined theoretical insights from density functional theory (DFT) calculations and experimental approaches, including ultraviolet-visible absorption, photoluminescence emission spectroscopy, and Raman spectroscopy. For quantitatively correct optical bandgaps through DFT calculations, we considered the LDA-1/2 technique for the exchange-correlation interactions. The energy bandgap values obtained using theoretical formulations are in close accordance with the experimental results. The bandgap value obtained using the LDA-1/2 approach indicates the insulated ground state of the Er 2 Ti 2−x Mn x O 7 (x = 0, 0.1, & 0.2) system. The band gap value obtained experimentally reduces from 3.82 eV to 2.45 eV as the level of Mn doping increases from 0 to 0.2. This reduction in the experimental band gap is attributed to the fact that inclusion of Mn atoms into the crystal lattice alters the electronic structure of the system. Substituting the Mn atom introduces additional electronic states within the band structure, leading to a modification of the band gap. Crystallographic data indicates that inclusion of Mn reduces the Ti-O bond length as in indicated in the table which reduces to 1.939(0) Å for x = 0.2 from 1.947(0) Å for x = 0. This results in the reduction of the extent of hybridization between O-2p and Ti-3d states, thereby reducing the band gap. • Study of electronic and optical properties of Er 2 Ti 2−x Mn x O 7 (x = 0.00, 0.10, & 0.20) is presented. • Manganese significantly affects the band gap of the Er 2 Ti 2 O 7 system. • The core-level electronic interactions are established through x-ray photoelectron spectroscopy. • The energy bandgap values obtained using theoretical formulations are in close accordance with the experimental results. [ABSTRACT FROM AUTHOR]