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According to molecular docking results (in silico calculations), main protease Mpro of SARS-CoV-2 coronavirus can be blocked by 2-formyl-8-methyl-3-carbethoxy quinoline. The calculations as well as estimation of ADME profile (absorption, distribution, metabolism, and excretion) of this compound provide grounds to consider it as active ingredient against COVID-19 coronavirus, its efficiency is comparable with known inhibitors of SARS-CoV-2. The structure of 2-formyl-8-methyl-3-carbethoxy quinoline is determined by X-ray structure analysis. [ABSTRACT FROM AUTHOR]

The present study focuses on the synthesis of visible light active curcumin supported TiO2/AC (curcumin–TiO2/AC) through sol–gel and wet impregnation methods for the decolourization of Reactive Blue 160. The characterization technique SEM with EDAX confirms the doping of curcumin and accumulation of TiO2 nanoparticles into the pores of activated carbon. Further, the crystalline structure and band gap energy were studied by the X-ray diffraction technique and UV-visible diffuse reflectance spectroscopy, respectively. The inhibition of electron–hole recombination was evidenced by photoluminescence spectroscopy. The photocatalytic activity of the nanocomposites was monitored under visible light irradiation through various optimized conditions, such as pH – 3, catalyst concentration – 0.1 g, irradiation time – 3 h. Improved degradation was observed for curcumin–TiO2/AC due to the narrow band gap and effective charge separation by the surface modifiers compared to TiO2/AC. Additionally, the antimicrobial activity of curcumin–TiO2/AC was tested against Staphylococcus aureus, Escherichia coli and Candida species. These results indicated that doping of curcumin on TiO2/AC inhibits the recombination of electron–hole pairs to improve the photocatalytic performance in the visible region. [ABSTRACT FROM AUTHOR]

A new charge transfer (CT) complex benzimidazolium-4-methylbenzenesulfonate formed between benzimidazole and 4-methylbenzenesulfonic acid has been studied spectrophotometrically in methanol at room temperature. The binding of the novel CT complex with calf thymus DNA has been investigated by adsorption spectrum, the establish the ability of the CT complex for its interaction with the chosen DNA. The elemental stiochiometry and the X-ray crystallographic structure of the complex were studied, showing the significance of sulfonate anion in holding stability. Powder XRD confirms the crystalline nature of the compound. NMR signals explicitly confirmed the molecular structure crystal. Antioxidant activity of the CT complex was found to be potent. TG-DTA studies also proves the stability of the synthesized complex. [ABSTRACT FROM PUBLISHER]

In this work, organic single crystals of 2-amino-6-methylpyridinium-4-nirobenzoate (2A6M4N) with dimension up to 4 × 4 × 3 mm are obtained from methanol by standard slow evaporation technique at room temperature. Growth defects were effectively analyzed using the polarizing microscope. The grown 2A6M4N crystals were subjected to single crystal X-ray diffraction analysis and it confirms the monoclinic crystal system (a = 8.042 (3) Å, b = 6.728 (2) Å, c = 12.751 (2) Å, β = 101.801 (5)°) with the noncentrosymmetric, P2 space group. Crystalline nature and phases were determined by powder XRD analysis. The H and C NMR spectra of the as grown complex have been recorded to detect the presence of particular nuclei in a compound. The different functional group present in the compound was identified by FTIR analysis. The lower cut-off wavelength and optical transmittance range were ascertained by UV-Vis spectrum. From the Tau'c plot, the optical band gap was calculated and is about 3.42 eV. Thermal behaviour and photoconducting nature of the crystal has been investigated by TG/DTA and photoconductivity analysis, respectively. The second harmonic conversion efficiency and phase matching ability of 2A6M4N were examined using Nd:YAG laser. Furthermore, Quantum chemical calculations such as HOMO-LUMO, molecular electrostatic potential and first hyperpolarizability studies were performed for the title compound. [ABSTRACT FROM AUTHOR]

The paper reports on the successful use of the nano crystalline cobalt ferrite doped Nerium oleander leaf waste activated carbon (CoFe2O4/NOAC) synthesized by an urea assisted auto combustion technique to assess accurate kinetics and equilibrium parameters regarding the investigation of adsorption. The specific features of nano composite were investigated by various analytical techniques such as Scanning electron microscope with EDAX, powder X-ray diffraction study, BET surface area analysis, TG and DSC, Vibrating Sample Magnetometer. The BET analysis indicates that CoFe2O4 nano particles embedded in NOAC have increased the pore diameter for better adsorption. TG and DSC show the thermal stability of composite. The VSM study shows the Ferro magnetic behavior of nano composite which revealed that CoFe2O4/NOAC could be separated and retrieved easily by an external magnet after adsorption of AV49. The efficiency of adsorption of AV49 from aqueous solution was investigated through a series of batch experiments by using CoFe2O4/NOAC. The batch adsorption experiments showed the efficient removal on CoFe2O4/NOAC under optimum conditions such as pH 6.5, contact time-55 min and adsorbent dosage-50 mg. Adsorption kinetics—Pseudo first order and second order, Isotherms—Langmuir and Freundlich have been adapted to analyze the adsorption capacity. The results showed that the adsorption followed the pseudo second order kinetics and Langmuir isotherm equation is the best to describe the adsorption process. According to the thermodynamic study, it was very effective at higher temperatures also. The thermodynamic parameters ∆Go, ∆Ho and ∆So were also evaluated for this adsorption. [ABSTRACT FROM AUTHOR]

A new third order nonlinear optical single crystal of 2-phenylbenzimidazolium-ptoulenesulphonate (PBITS) was grown by the solvent evaporation technique using methanol as a solvent. The single crystal XRD analysis reveals that crystals belong to the triclinic system. An NMR and FTIR study confirms the formation and vibrational analysis present in the compound. UV-Vis absorption studies were also carried out for the crystal. Nonlinear refractive index (n2), absorption coefficient (ß) and third order nonlinear optical susceptibility ((X(3))) of the crystals were evaluated by Z-Scan studies. [ABSTRACT FROM AUTHOR]

A novel activated carbon prepared from profusely available bio-waste material, goat dung is employed for anionic dyes removal viz., Direct Brown 2 (DB2) and Reactive Red 152 (RR152) from aqueous solutions. Goat Dung Activated Carbon-Cobalt Ferrite Magnetic Composite (GDACCFMC) is synthesized by auto-combustion method. The surface characteristics of the prepared adsorbents are analysed by SEM, EDAX, BET and BJH and the size of the synthesized GDACCFMC is characterized by AFM. From the AFM results, the synthesized GDAC-CFMC is found to be lesser than 3 nm. The magnetic property of GDAC-CFMC is characterized by using vibrating sample magnetometer (VSM) equipment which reveals its excellent magnetic performance in dye removal. The batch equilibration experiments pertaining to the influence of operating factors viz., varying initial dye concentrations, doses of sorbent materials, preset time intervals, variable pH and temperature environments are substantiated to evaluate the sorptive nature. Adsorption is observed to be more pronounced at acidic pH. Sorption efficiency of Goat Dung Activated Carbon (GDAC) is compared with the derived GDAC-CFMC, whose experimental results indicate better performance of the magnetized material. The isothermal adsorption data fits well with Freundlich isotherms. The thermodynamic studies reveal that the adsorption process is favourable, exothermic and spontaneous. Adsorption kinetic studies favour the systems to follow the second-order. The aftermath of the present work implies that both GDAC and GDAC-CFMC can be effectively used as potential adsorbents for trapping the dye molecules. [ABSTRACT FROM AUTHOR]

The incidence of metabolic diseases is increasing alarmingly in recent times. Parallel to nutritional excess and sedentary lifestyle, the random usage of several endocrine disrupting chemicals including plasticizers is reported to be closely associated with metabolic diseases. Diethyl phthalate (DEP) is a widely used plasticizer in a host of consumer and daily care products. Adipose tissue plays a central role in energy storage and whole-body metabolism. The impairment of adipose function is critically implicated in the pathogenesis of insulin resistance, diabetes, and related metabolic diseases. Recently, exposure to certain phthalate esters has been linked to the development of obesity and diabetes, although there are contradictions and the mechanisms are not clearly understood. In an effort to ascertain the metabolic consequences of chronic phthalate exposure and the underlying mechanism, the present study was designed to examine the effects of long-term dietary consumption of DEP in adipocytes. DEP-treated mice were hyperglycemic but nonobese; their body weight initially increased which subsequently was reduced compared to control. DEP exposure at lower levels impaired adipogenesis by downregulating the key transcription factor, peroxisome proliferator-activated receptor γ and its downstream insulin-sensitizing adipokine, adiponectin, thereby severely compromising adipocyte function. The activation of master regulator nuclear factor κB led to rise in proinflammatory cytokines. We found that DEP triggered intrinsic apoptotic pathways through activated cytochrome c-Apaf1-caspase 9-caspase 3 axis in adipocytes. Taken together, our data revealed that chronic administration of dietary DEP could unleash adverse metabolic outcomes by initiating oxidative stress, inflammation, and apoptosis in the adipocytes, thus leading to adipose tissue dysfunction., (© 2023 Wiley Periodicals LLC.)

A new hydrogen-bonded charge-transfer complex (CT) formed by the reaction between donor, 2,6-diaminopyridine and acceptor, 4-nitrophenylacetic acid in methanol at room temperature. The crystal was characterized by elemental analysis, IR, NMR spectroscopic studies and thermal studies. The elemental analysis of CT complex, obtained data revealed that the formation of 1:1 ratio CT complex was proposed. Infrared and NMR studies confirm the chemical constituents and molecular structure of the synthesized complex crystal. The high thermal stability is due to the molecular frame work through H-bonding interactions. Structural investigation indicates that cation and anion are linked through strong N(+)-H⋯O(-) type of hydrogen bond. The hydrogen bonded charge transfer crystal was screened for its pharmacology, such as antimicrobial, DNA binding/cleavage and antioxidant studies. The CT complex was screened for its antibacterial and antifungal activity against various bacterial and fungal species, which shows good antimicrobial activity. The DNA binding results indicated that the compound could interact with DNA through intercalation. It should have weak to moderate capacity of scavenging with DPPH., (Copyright © 2015 Elsevier B.V. All rights reserved.)

Novel organic charge transfer complex, m-xylylenediaminium-bis (p-toluenesulfonate) monohydrate (XDPTS) have been synthesized and crystallized to the triclinic system with space group P-1 and the lattice parameters obtained are a=9.9265(7) Å, b=9.9676(6) Å, c=13.4948(10) Å, α=71.95(6)°, β=77.02(6)°, γ=76.851(5)°. The synthesized complex structure was confirmed by IR, (1)H NMR and (13)C NMR spectral analysis. Pharmacology activities of charge transfer complex were evaluated through antimicrobial, DNA binding/cleavage, antioxidant and cytotoxicity studies. The results reveal that the compound shows good antimicrobial activity against various antibacterial and antifungal species. The DNA interaction indicated that the compound could interact with DNA through intercalation, which is further confirmed by viscosity measurements. The compound should have weak to moderate capacity of scavenging with DPPH, Hydroxyl and ABTS radicals. The cytotoxicity has been evaluated by MTT assay method against MCF-7 cancer cell line., (Copyright © 2015 Elsevier B.V. All rights reserved.)

A single crystal charge transfer (CT) complex, 2-aminopyridinium-4-methylbenzenesulfonate (APTS) was synthesized and recrystallized by slow solvent evaporation solution growth method at room temperature. The complex has been characterized with the elemental analysis, UV-visible, infrared (IR), (1)H and (13)C nuclear magnetic resonance (NMR) spectra. Thermogravimetric (TG) and differential thermal analysis (DTA) were reported the thermal behaviour of the complex. Single crystal XRD studies showed that the orthorhombic nature of the crystal with space group Pbca. The biological activities of CT complex, such as DNA binding and antioxidant activity has been carried out. The results indicated that the compound could interact with DNA through intercalation and show significant capacity of scavenging with 2,2-diphenyl-2-picryl-hydrazyl (DPPH)., (Copyright © 2015. Published by Elsevier B.V.)

The proton transfer (PT) complexation reaction between 3,4-diaminopyridine (3,4-DAP), an important drug, and 2,6-dichloro-4-nitrphenole (DCNP) was investigated experimentally and theoretically. The experimental results indicated a chemical reaction occurred because of a hydrogen bonding, followed by proton transfer from the DCNP to the 3,4-DAP in different polar media. The Benesi–Hildebrand equation was used to estimate the formation constant (Kf), molar absorptivity (εPT), and other physical parameters. The formed PT complex was characterized using FTIR, 1H, and 13C NMR spectra. In addition, the nanocrystalline structure, particle sizes, and surface morphology of the complex were investigated by XRD and SEM-EDX. The structure of the 1:1 PT complex was calculated theoretically in the gas phase and the presence of solvent effects. Using TD-DFT calculations, the band observed at 406 nm (Calc. 379.5 nm) and 275 nm (Calc. 272.3 nm) could be assigned to the HOMO→LUMO transition (99%), and HOMO→L+3 transition (87%), respectively. The DNA binding ability of the PT complex was investigated, revealing an intercalative binding mechanism with a binding constant Kb of 4.6 × 104 M−1. Based on the results of the Ct-DNA binding study, the binding free energy of the PT complex with the receptor of human DNA (PDB ID:1BNA) is found to be −7.2 kcal/mol. The cytotoxic effects of the PT complex were evaluated on selected cancer cell lines, demonstrating significant antitumor activity against A-549 and MCF-7 cancer cell lines. [ABSTRACT FROM AUTHOR]

Studies concentration on hydrogen-bonded charge-transfer complex formed on the reaction between basic 2,3-dimethylquinoxaline with p-toluenesulfonic acid. The crystal was characterized by IR, NMR, thermal and elemental analysis. The crystal structure was deduced by single crystal X-ray diffraction studies which indicated that cation and anion are linked through strong N(+)-H---O(-) type of hydrogen bond. The hydrogen bonded charge transfer crystal was screened for its pharmacology, such as Calf thymus DNA binding/cleavage, antioxidant properties. The results indicated that the compound could interact with DNA through intercalation and should have weak to moderate capacity of scavenging with DPPH. The high thermal stability is due to the molecular frame work through H-bonding interaction. The microbial activities of synthesised compound were examined against various bacteria and fungi species., (Copyright © 2014 Elsevier B.V. All rights reserved.)

We have developed an effective microwave assisted p-TsOH catalyzed synthesis of pyrido[2,3-a]carbazoles via a one pot reaction of ethanolamine and 1-chloro-2-formyl carbazoles. The structure has been characterized by spectroscopic methods. The electronic spectroscopic experimental evidence strongly showed that the compounds could interact with calf thymus DNA (CT-DNA) through intercalation with a binding constant value of 1.2-3.0×10(4)M(-)(1). All the compounds showed weak to moderate capacity of scavenging with DPPH. The cytotoxicity has been evaluated by MTT assay against MCF-7 cell line and compared with standard drug cisplatin., (Copyright © 2014 Elsevier B.V. All rights reserved.)

Carbazole picrate (CP), a new organic compound has been synthesized, characterized by various analytical and spectroscopic technique such as FT-IR, UV-Vis, (1)H and (13)C NMR spectroscopy. An orthorhombic geometry was proposed based on single crystal XRD study. The thermal stability of the crystal was studied by using thermo-gravimetric and differential thermal analyses and found that it was stable up to 170°C. Further, the newly synthesized title compound was tested for its in vitro antibacterial and antifungal activity against various bacterial and fungal species. Also, the compound was tested for its binding activity with Calf thymus (CT) DNA and the results show a considerable interaction between CP and CT-DNA., (Copyright © 2013 Elsevier B.V. All rights reserved.)

The quest for nonlinear optical (NLO) crystals, which are essential for future optical understanding, detailed evaluations, and present laser gadgets, is a prominent concern in the materials investigation. In this systematic analytical evaluation, the optical, electrical, and nonlinear optical (NLO) parameters of 26Adamanzne which was doped endohedrally with alkaline earth and exohedrally with alkali metals, resulted with nine electron-rich complexes Mº(26ADZ)M (where (Mº = Be, Mg, Ca) and (M = Li, K, Na)), were designed. Geometrical, thermodynamic, and electronic computations executed through density functional theory (DFT) and 6-31G (d,p) basis set. All metals doped 26ADZ are within the range of effective NLO materials such as a lowered band gap in the range of 6.22–3.86 eV which was very higher in case of pure surface. At the same level of theory, transition density matrix (TDM), non-covalent interaction analysis (NCI), and electron density distribution map (EDDM) were carried out. The NBO analysis anticipated the charge transfer between donor and acceptor moieties. Computational investigations like binding energy (Eb), interaction energy, and vertical ionization potential confirm the high stability of the proposed complexes. The UV-visible assessment reveals that all complexes are transparent in the ultraviolet range and have maximum absorptivity up to 1009 nm (visible and NIR range). Doping techniques in all complexes profoundly impacted the oscillator strength and dipole moment, leading to an escalating value of hyperpolarizability βtot up to 421.042 × 10−30 esu. The optical efficiency of proposed complexes is approximated by using the value of isotropic linear polarizability (αiso) which is boosted from 2.538 × 10−30 to 8.665 × 10−23 esu. The strong optical response of Mº(26ADZ)M suggests its potential as a promising candidate for nonlinear optics, paving the way for synthesizing additional materials with practical applications in optoelectronics. [ABSTRACT FROM AUTHOR]

This review highlights recent advancements in the synthesis, processing, properties, and applications of 2D‐material integrated hydrogels, with a focus on their performance in bone‐related applications. Various synthesis methods and types of 2D nanomaterials, including graphene, graphene oxide, transition metal dichalcogenides, black phosphorus, and MXene are discussed, along with strategies for their incorporation into hydrogel matrices. These composite hydrogels exhibit tunable mechanical properties, high surface area, strong near‐infrared (NIR) photon absorption and controlled release capabilities, making them suitable for a range of regeneration and therapeutic applications. In cancer therapy, 2D‐material‐based hydrogels show promise for photothermal and photodynamic therapies, and drug delivery (chemotherapy). The photothermal properties of these materials enable selective tumor ablation upon NIR irradiation, while their high drug‐loading capacity facilitates targeted and controlled release of chemotherapeutic agents. Additionally, 2D‐materials ‐infused hydrogels exhibit potent antibacterial activity, making them effective against multidrug‐resistant infections and disruption of biofilm generated on implant surface. Moreover, their synergistic therapy approach combines multiple treatment modalities such as photothermal, chemo, and immunotherapy to enhance therapeutic outcomes. In bio‐imaging, these materials serve as versatile contrast agents and imaging probes, enabling their real‐time monitoring during tumor imaging. Furthermore, in bone regeneration, most 2D‐materials incorporated hydrogels promote osteogenesis and tissue regeneration, offering potential solutions for bone defects repair. Overall, the integration of 2D materials into hydrogels presents a promising platform for developing multifunctional theragenerative biomaterials. [ABSTRACT FROM AUTHOR]

Herein, we report the extraction of natural pigment curcumin from curcuma longa and their linear and third-order nonlinear optical (NLO) characteristics. The characterization techniques viz., UV–Visible absorption, FT-IR, Micro Raman and Gas Chromatography Mass Spectrum (GC–MS) are used to study the spectral characteristics of curcumin. Third-order NLO features of curcumin are studied using Z‒scan technique with a semiconductor diode laser working at 405 nm wavelength. The natural pigment exhibits negative nonlinear index of refraction resulting from self-defocusing and positive coefficient of absorption is the consequence of reverse saturable absorption (RSA). The order of nonlinear index of refraction (n2) and nonlinear coefficient of absorption (β) is measured to be 10−7 cm2/W and 10−2 cm/W, respectively. Third-order NLO susceptibility (χ(3)) and second-order hyperpolarizability (γ) of curcumin is measured to be 2.73 × 10‒7 esu and 1.67 × 10‒31 esu, respectively. A low optical limiting (OL) threshold of 0.71 mW is observed in the extracted pigment. The experimental results are supplemented by quantum mechanical calculations of the NLO parameters. The overall result finding is that curcumin extracted from curcuma longa has the potential to be novel optical candidates for photonics and optoelectronics applications. [ABSTRACT FROM AUTHOR]

Two different methods modified Pechini and green synthesis techniques, are used to synthesize Cobalt ferrite nanoparticles. The modified Pechini is a subset of the sol-gel route and results in nanoparticles from metal salts, ethylene glycol, and citric acid. The plant extracts of ginger root and cardamom seeds are utilized for the auto-combustion, green synthesis process to obtain the nanoparticles. The X-ray diffraction patterns confirm the spinel structure and the average particle size in the range of 14–20 nm for the nano ferrites. Energy dispersive analysis of X-ray shows the elemental analysis of cobalt, iron, and oxygen. The GC-MS analysis determines the structure of phenols present in the plant extracts, which act as fuels in the reaction. Scanning Electron Microscopy helps study nanoparticle morphology and particle size distribution. The FTIR analysis has been performed to identify the functional group in the as-prepared samples. Ultraviolet-Differential Reflectance Spectroscopy (UV-DRS) examines cobalt ferrite's optical properties. The photocatalytic properties of the CoFe2O4 spinel nano ferrites have been tested with Phenol red dye. [ABSTRACT FROM AUTHOR]

In the current work, organic cyclopenta-thiophene (CPT) based derivatives (FICR and FICD1–FICD5) were designed by the modulation of end-capped acceptor group of the reference molecule i.e., FICR, to explore their nonlinear optical (NLO) response. The effect of terminal acceptor and donor groups in the tailored compounds was explored by using DFT based quantum calculations. The UV–Vis analysis, frontier molecular orbitals (FMOs), transition density matrix (TDM), natural bond orbitals (NBOs), density of states (DOS), nonlinear optical (NLO) analyses were performed at M06/6-311G(d,p) functional. The LUMO–HOMO band gaps of FICD1–FICD5 were found to be smaller (1.75–1.92 eV) comparative to FICR (1.98 eV). Moreover, the global reactivity parameters (GRPs) were correlated with the results of other analyses. FICD2 and FICD5 with lowest band gap 1.73 and 1.75 eV showed less hardness (0.86 and 0.87 eV, respectively), high softness (0.58 and 0.57 eV−1), and larger absorption spectrum (815 and 813 nm) in gaseous phase and (889 and 880 nm) in solvent phase among all entitled compounds. All the designed chromophores (FICD1–FICD5) demonstrated a significant NLO response as compared to FICR. Particularly, FICD2 and FICD5 exhibited the highest average linear polarizability (<α>) [2.86 × 10−22 and 2.88 × 10−22 esu], first hyperpolarizability (βtot) (8.43 × 10−27 and 8.35 × 10−27 esu) and second hyperpolarizability (γtot) (13.20 × 10−32 and 13.0 × 10−32 esu) values as compared to the other derivatives. In nutshell, structural modeling of CPT based chromophores with extended acceptors, can be significantly utilized to achieve potential NLO materials. [ABSTRACT FROM AUTHOR]

A series of novel salts of heterocyclic polyamines with 5-sulfosalicylic acid (C4H7N4+)(C7H5O6S−)∙2(H2O) (1), (C4H6ClN4+)(C7H5O6S−)∙H2O (2), (C5H8N3+)(C7H5O6S−)∙H2O (3), (C5H7N6+)(C7H5O6S−)∙H2O (4), (C6H14N22+)(C7H4O6S2−)∙H2O (5), and (C14H19N2+)(C7H5O6S−) (6) have been successfully synthesized. Their crystal structures have been determined by single-crystal X-ray diffraction. Overall, compounds adopt a layered structure with aminium cations and 5-sulfosalicylic anions linked via water molecules. The solid-state architectures of these compounds are dominated by O(N,H)-H⋯O and N-H⋯N hydrogen bonds and stabilized by weak interconnects. C-Cl⋯π and S-O⋯π interactions, apart from π⋯π and C-H(O)⋯π, were reported. Diverse approaches were used to study the effect of substituents in the polyamines in solid-state arrangement. A Hirshfeld surface analysis, with associated 3D Hirshfeld surface maps and 2D fingerprint plots, molecular electrostatic potential, and energy frameworks were used to comprehensively investigate the nature and hierarchy of non-covalent interactions and inspect supramolecular differences. The contact enrichment ratio calculations provided deeper insight into the propensity of interconnects to influence crystal packing. The evaluation of the effects of H-bonding synthons resulting from different substituents in the polyamines on self-assemblies is also presented. In the context of crystal engineering, a specific intramolecular synthon via O-H⋯O observed in nearly all crystals can be employed in the pseudo-cyclic replacement strategy in the design of new molecules. [ABSTRACT FROM AUTHOR]

A supramolecular assembly was successfully constructed by 2-amino-5-bromo-3-methylpyridine (ABMP) and 2,4-dihydroxybenzoic acid (DHB) through N+–H⋯O−, N–H⋯O and O–H⋯O hydrogen bonding interactions. The structure of molecular salt was determined by single-crystal X-ray crystallography. Further, the synthesized salt was elucidated by optical, Fourier transform infrared and nuclear magnetic resonance spectroscopic studies. UV–Vis–NIR transmittance spectrum reveals that the ABMP-DHB crystal exhibits a better transmittance in the region of entire visible window, and the lower cut-off wavelength is 358 nm. Thermal property was determined by TG/DTA analysis which indicates that the compound is thermally stable up to 210 °C. The molecular structure of ABMP-DHB crystal was optimized using density functional theory at the B3LYP level with 6-31g(d) basis set. The intermolecular interaction and charge delocalization were theoretically found by natural bond orbital analysis. The existence of various intermolecular contacts was identified through finger plot of Hirshfeld surface analysis. ABMP-DHB shows better scavenging activity against DPPH radical. Fukui functions calculation was applied to find out the reactive site in the crystal. [ABSTRACT FROM AUTHOR]

The Schiff base compound, benzyl hydrogen-4-(dimethylamino) benzylidene hydroxycarbon hydrazodithiate (BHDBHH), was investigated under continuous wave laser beam irradiation (30 mW), and its chemical properties were analyzed. The material's chemical properties were found to be affected during laser processing. We examined the chemical properties of the Schiff base using a Scanning Electron Microscope (SEM) and energy-dispersive Xray (EDX) Spectroscopy. By varying the exposure time, we discovered that longer exposure times resulted in a darker colouration of the compound, even at a low power of 30 mW. This finding led us to conclude that the compound is highly sensitive to laser exposure and can be easily diffused with a more powerful laser. The EDX test revealed a significant reduction in the sulfur element, with more than 50% of it being burned during the exposure. [ABSTRACT FROM AUTHOR]

Hole-transporting materials (HTMs) have revolutionized the field of photovoltaics for solar cell devices. Herein, novel butterfly-shaped hole transport material (HTM) 2,7-DMPZ (R) containing twisted core unit is used to develop novel molecules (Q1–Q6) by fitting suitable donor groups at peripheral regions of 2,7-DMPZ. To investigate the power conversion efficiency (PCE) of Q1–Q6, different analyses, including optical, frontier molecular orbitals (FMOs), molecular electrostatic potential (MEP), density of states (DOS), transition density of states (TDM), and charge transfer (CT) analysis are employed using various density functional theory (DFT) and time-dependent-DFT (TD-DFT) approaches. Excitation, binding, and reorganization energy along with open-circuit voltage of Q1–Q6 molecules are estimated. The UV–Visible study elucidates that these molecules exhibited redshifts (329–343 nm) absorption higher and comparable with the R molecule (342 nm). The HOMO–LUMO gap of Q1–Q6 (5.31–5.38 eV) is also narrower than R (5.49 eV), indicating that designed molecules can show higher charge transfer than R, which can ultimately produce higher PCE values. In case of hole reorganization energy, the hole mobilities are found more valuable than R. For charge transfer analysis, the Q6 molecule is complexed with PC 6 1 BM acceptor polymer that shows promising charge transfer between the Q6/PC 6 1 BM complex. All studies illustrate that proposed molecules (Q1–Q6) have a great capacity to further improve the optical and photovoltaic parameters when they will be used in efficient organic (as donors) and perovskite (as HTM) solar cells and can show higher performances than R. Therefore, these newly designed molecules (Q1–Q6) rerecommended to the experimentalists for the synthesis to be employed as donors in organic and as HTMs in perovskite solar cells applications. Butterfly-shaped hole transport materials containing twisted core unit is used to develop new novel molecules (Q1–Q6) by fitting suitable donor groups at peripheral regions. To investigate the potential of these materials for photovoltaic devices, we performed various optical and photovoltaic characterizations theoretically. All studies show that proposed molecules (Q1–Q6) have a great capacity to further improve the optical and photovoltaic parameters when they will be used in an efficient organic (as donors) and perovskite (as HTM) solar cells applications. [ABSTRACT FROM AUTHOR]

Congo red (CR), a highly pigmented anionic dye, is highly toxic and resistant to degradation. The discharge of CR wastewater into the natural environment can lead to ecological destruction and harm to human health. CeO2 as an adsorbent possesses the advantages of excellent acid and alkali resistance, biocompatibility, stable physical and chemical properties, and nontoxic by-products. The impact of Zr doping on the adsorption performance of nano-CeO2 was investigated. XPS and Raman characterisation revealed that Zr doping effectively enhanced the oxygen vacancy ratio at the active sites for CR adsorption on the surface of nano-CeO2. When the doping amount of Zr was 3%, the nanoparticles with the best adsorption properties were obtained, and the adsorption amount of CR at room temperature was as high as 3642.05 mg/g, which was approximately three times the adsorption amount of undoped CeO2. This excellent adsorption property shows good prospects for the removal of anionic dyes from wastewater. [ABSTRACT FROM AUTHOR]

A novel counter anion group was incorporated with the organic stilbazolium cation (C16H19N2+) to yield a new third‐harmonic‐generation‐active single crystal of 4‐[2‐(4‐dimethylamino‐phenyl)‐vinyl]‐1‐methyl‐pyridinium 2‐nitroaniline‐4‐sulfonate (DSNA). The slow evaporation solution growth technique is employed to obtain DSNA crystals, whose nonlinear responses are analysed through a continuous wave laser Z scan experiment. The thermally induced strong reverse saturation absorption and self‐defocusing behaviour of the DSNA crystal suggests that the material could be used as an optical limiting device. Optical characterization shows that the lower absorption edge falls in the visible region (530 nm), with a broad transparency range of 0.53 to 1 μm. Exploration of other optical constants, such as extinction coefficient (k=10−4), emission wavelength (602 nm – red light), optical (σopt=1010 Ωm−1) and electrical conductivity (σelc=1011 Ωm−1) also concludes that the DSNA crystal could be potentially employed in optoelectronic devices. The various bonds and their corresponding lengths and angles involved in the formation of DSNA ionic crystal are evaluated by means of single‐crystal X‐ray diffraction (SCXRD). Linear and nonlinear optical property findings undoubtedly affirm that the titular DSNA crystal is an effective nonlinear optical (NLO) crystal. [ABSTRACT FROM AUTHOR]

The molecular and crystal structure of (E)-2-[(benzo[d]thiazol-2-ylimino)- methyl]-5-(diethylamino)phenol (C18H19N3O2S, Et2N-Bz) and its unexpected reaction product with triphenylborane, 2,2-diphenyl-1,3-dioxa-2-borata-1,2-dihydronaphthalene [systematic name: N,N-diethyl-2,2-diphenyl-2H-1,3λ³,2λ4-benzodioxaborinin-7-amine, C23H24BNO2, (I)] are described. For Et2N-Bz, the hydroxyl group is involved in an intramolecular hydrogen bond with the imino nitrogen atom and the C N bond displays an E configuration. The crystal packing is characterized by layers of inversion dimers parallel to the (101) plane and chains of molecule in the a-axis direction formed through C--H⋯O interactions. Complex (I) crystallizes with two molecules (A and B) in the asymmetric unit, which differ in the orientation of the ethyl groups. The 1,3- dioxa-2-borata-1,2,3,4-tetrahydronaphthalene ring displays a slight envelope conformation with the boron atom as the flap. In the crystal packing, chains of alternating A and B molecules formed by C--H⋯O hydrogen bonds run in the b-axis direction. The UV--vis absorption and emission properties of the compounds are discussed and their aggregation-induced emission properties are further investigated. [ABSTRACT FROM AUTHOR]

Due to the increasing demand for novel antimicrobials agents to treat microbial infections, the current work, focused on the synthesis of new agents owing innovative chemistry and modes of action. We describe an organic‐inorganic hybrid compound with the formula (C8H14N2)4[(FeCl6)(FeCl4)]Cl4, it was synthesized via slow evaporation at room temperature, and characterized using various techniques. The compound crystallizes in the tetragonal system, with I41/a space group. In the crystal structure, the organic layers are made up of protonated m‐Xylylene diamine (C8H14N2)2+ creating between them free tunnels, in which inorganic entities can be placed. These entities contain one octahedral (FeCl6)3− ion, one tetrahedral (FeCl4)−, and uncoordinated chlorine anions. Crystal cohesion is achieved through N−H...Cl hydrogen bonds and Cl...Cl interactions. The UV‐vis spectroscopy was investigated and the optical band gap energy 2.00 eV suggests the semiconductor behavior of the title compound. The functional groups present in the crystal structure were performed by FTIR spectroscopy. Thermal analysis was also carried out. Analysis of the Hirshfeld surface revealed that the H...Cl/Cl...H interactions dominate the structure (74 %). The new Fe(III) complex gave strong antibacterial potential against S. aureus, E. coli, M. luteus, it was able to inhibit growth of Candida species and Trichophyton intergiditale and showing lysozyme activity. [ABSTRACT FROM AUTHOR]

Context: This work analyzes the isomerization effects and solvent contributions to the stability, electronic excitations, reactivity, and non-linear optical properties (NLO) of resveratrol molecules within the formalism of the Density Functional Theory. The findings suggest that resveratrol solvatochromism is significantly influenced by solvent polarization. The electronic and free energies (E and G) indicate that trans is the most stable conformer. The system is classified as a strong nucleophile. However, the analysis of the Fukui functions and the Mulliken charges indicate that cis-trans isomerization jointly affects the reactive indices of the carbon and hydrogen atoms. The results also suggest that solvent is relevant to solvatochromism and the NLO response. Both cis and trans conformers present strong π - π ∗ excitations that undergo a visible hypsochromic change when the polarity of the solvent increases. Once the absorption spectra are connected to the first hyperpolarization ( β ) by the Oudar and Chemla relation, the hypsochromism of resveratrol is the reason for the drop in the generation of the second harmonic when the ambient polarity decreases. The CAM-B3LYP DFT results suggest that resveratrol is interesting for NLO applications. Depending on the choice of solvent, values ∼ 50 times those observed for urea ( β = 0.34 × 10 - 34 esu), which is a standard NLO material., Methods: The optimized geometries of cis and trans isomers of resveratrol in vacuum were obtained using Density Functional Theory (DFT) with the hybrid exchange-correlation function (CAM-B3LYP) and Pople basis set functions, specifically 6-311++G(d,p). The solvent effect on the geometries of both isomers was included using the polarizable continuum model (PCM) with the same level of QM calculation. Vibrational analysis was conducted to confirm that all optimized geometries correspond to the minimum energy. Various electronic properties, including dipole moments, molecular orbitals, transition energy, dipole polarizabilities, and global reactivity parameters, were calculated using both continuum and discrete solvation models based on the sequential QM/MM methodology. All QM calculations were performed with the Gaussian 09 program and the MC simulations with the DICE program. All NLO analysis was carried out using the Multiwfn code., (© 2024. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.)