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New organic non-linear optical (NLO) single crystals of guanidinium cinnamate were crystallized by solvent evaporation solution growth technique and the crystal and molecular structure were determined by single crystal X-ray diffraction. The crystal packing is dominated by classical N-H···O hydrogen bonding interactions. Due to deficiency of acceptor atoms compared to the donor sites, two unusual ring R (6) motifs are formed through two N-H···O hydrogen bonds. These ring motifs are further connected through chain C (6) or C (8) motifs along the b-axis of the unit cell. Further, these chain and ring motifs are cross-linked through another N-H···O hydrogen bond leading to classical ring R (8) motif. These chain and ring motifs are interlinked with each other to form secondary ring R (14)/R (16) motifs. The molecular geometry of the asymmetric part of the unit cell was optimized theoretically by density functional theory using the B3LYP function with 6-311 + + G(d,p) basis set. The optimized molecular geometry and computed vibrational spectra are compared with experimental results which showed significant agreement. The intermolecular interactions of the title compound were analyzed by the Hirshfeld surfaces. The computed hyperpolarizability values showed that the compound is a good candidate for NLO applications. The chemical hardness, electro-negativity and chemical potential of the molecule were computed by HOMO-LUMO plot. The lower band gap of the frontier orbitals indicates the suitability of fabrication of the material for non-linear optoelectronic applications. [ABSTRACT FROM AUTHOR]

The effect of partial substitution (50%) of Si by other sp-valent elements such as Al, Ga, Ge, In and Sn on structure, magnetic properties and electrical resistivity of full Heusler type Co 2 FeSi alloys was investigated. The results revealed that these alloys (except Sn substituted alloy) consist of mostly L2 1 ordered phase along with some B2 type disordered phase. The highest L2 1 ordering was seen in Co 2 FeSi 0.5 Ge 0.5 alloy. The magnetization studies showed all alloys obey the Slater–Pauling rule at 4 K except for Sn substituted alloy. However, at room temperature, only Ga, Ge and Al substituted alloys followed the Slater–Pauling rule. Electrical transport studies revealed the presence of half-metallic behavior at low temperatures in all alloys. However, half-metallicity was preserved to some extent at room temperature only in Ga and Ge substituted Co 2 FeSi alloys. [ABSTRACT FROM AUTHOR]

Abstract: The effect of sputtering pressure and power on the composition, surface roughness, structure, microstructure and magnetic properties of full Heusler type Co2FeSi films deposited on silicon (001) substrates at room temperature using DC magnetron sputtering technique was studied. The composition of the film was found to be influenced by both sputtering pressure and power. The films deposited at lower pressures (0.667–2Pa) and lower power (50–75W), which result in lower deposition rates, have compositions comparable with that of the target. The surface roughness of the films was found to be significantly affected by a change in sputtering pressure but not by a variation in sputtering power. Irrespective of the sputtering pressure and power, all the as-deposited Co2FeSi/Si(001) films exhibited A2 type disordered nanocrystalline structure. The grain size, however, was found to increase marginally with an increase in sputtering pressure and power. Analysis of magnetization curves of the films revealed that the films were soft ferromagnetic for all sputtering pressures and power. However, the coercivities, magnetization values and reversibility of zero field cooling and field cooling magnetization curves were found to depend critically on sputtering parameters. [Copyright &y& Elsevier]

Abstract: The residual stress instituted in Ni–Mn–Ga thin films during deposition is a key parameter influencing their shape memory applications by affecting its structural and magnetic properties. A series of Ni–Mn–Ga thin films were prepared by dc magnetron sputtering on Si(100) and glass substrates at four different sputtering powers of 25, 45, 75 and 100W for systematic investigation of the residual stress and its effect on structure and magnetic properties. The residual stresses in thin films were characterized by a laser scanning technique. The as-deposited films were annealed at 600°C for 1h in vacuum for structural and magnetic ordering. The compressive stresses observed in as-deposited films transformed into tensile stresses upon annealing. The annealed films were found to be crystalline and possess mixed phases of both austenite and martensite, exhibiting good soft magnetic properties. It was found that the increase of sputtering power induced coarsening in thin films. Typical saturation magnetization and coercivity values were found to be 330emu/cm3 and 215Oe, respectively. The films deposited at 75 and 100W display both structural and magnetic transitions above room temperature. [Copyright &y& Elsevier]

A novel modified polyol process has been developed for the synthesis of hollow copper nanopots. Cobalt hydrazine complex was employed for the preparation of cobalt nanoparticles (NPs), which in turn acted as sacrificial seeds for the production of Cu nanopots and nanocups. The reduction of Cu2+ to Cu0 was observed by the colour change from bluish green to dark brownish red. The reaction was followed with the help of a UV-Vis spectrometer. A surface plasmon band at 558 nm indicated the formation of Cu NPs. Chemical characterisation was carried out using inductively coupled plasma optical emission spectrometer and Leco gas analysers, CS-444 and TC-600. Crystal structure was obtained by carrying out X-ray diffraction studies and it showed a face centred cubic structure. Particle size and morphology were obtained from scanning electron microscope. On average, copper nanopots of size 72 nm could be obtained using this method. [ABSTRACT FROM AUTHOR]

Abstract: Diamagnetic ruthenium(II) complexes of the type [Ru(L)(CO)(B)(EPh3)] [where E=As, B=AsPh3; E=P, B=PPh3, py (or) pip and L=dibasic tridentate ligands dehydroacetic acid semicarbazone (abbreviated as dhasc) or dehydroacetic acid phenyl thiosemicarbazone (abbreviated as dhaptsc)] were synthesized from the reaction of [RuHCl(CO)(B)(EPh3)2] (where E=As, B=AsPh3; E=P, B=PPh3, py (or) pip) with different tridentate chelating ligands derived from dehydroacetic acid with semicarbazide or phenylthiosemicarbazide. All the complexes have been characterized by elemental analysis, FT-IR, UV–Vis and 1H NMR spectral methods. The coordination mode of the ligands and the geometry of the complexes were confirmed by single crystal X-ray crystallography of one of the complexes [Ru(dhaptsc)(CO)(PPh3)2] (5). All the complexes are redox active and are monitored by cyclic voltammetric technique. Further, the catalytic efficiency of one of the ruthenium complexes (5) was determined in the case of oxidation of primary and secondary alcohols into their corresponding aldehydes and ketones in the presence of N-methylmorpholine-N-oxide. [Copyright &y& Elsevier]

[Display omitted] • Geometric structure was optimized and the band gap energies were calculated in monomer and dimer form. • Wavefunctional studies RDG, ELF were carried out. • Solvation effect model was implemented for HOMO-LUMO, and MEP studies. • Charge transfer due to excitation was explored. • Molecular docking studies proven biological activity of monomer and dimer and bindings sites were predicted. In the present study, structural, wavefunctional, electronic and charge transfer properties of 8-Quinolinesulfonamide are investigated by making the use of DFT tools Gaussian 16 W, and Gauss View 6. The optimized geometrical parameters, wavefunctional properties like reduced density gradient, chemical bonding and electron localization function are reported in monomer and dimer form. The calculated energies of HOMO and LUMO have been found to represent the electron excitation properties. Electrophilic and nucleophilic sites are found by MEP analysis. Spectroscopic wavenumbers (IR, Raman) are investigated computationally and UV–Visible spectrum was analyzed using TD-DFT method with solutions. To explain the charge transfer and stabilization energy due to inter or intra molecular interactions, the natural bond orbital analysis is performed. Furthermore, drug-likeness, ADME, molinspiration, environmental toxicity properties and the molecular docking study with monomer and dimer structure was also performed. [ABSTRACT FROM AUTHOR]

FT-IR and FT-Raman spectra of 5,5-diphenylimidazolidine-2,4-dione (55D24D) were recorded and theoretical study has been done by quantum mechanical calculations of DFT using Gaussian software package. The structural, vibrational and electronic properties of the title compound were presented using the B3LYP method with 6–311++G(d,p) basis set. The experimental vibrational spectra were compared with the calculated spectra and each wavenumber was assigned on the basis of potential energy distribution (PED). Stability of the molecule arising from hyper conjugative interactions, charge delocalization has been analyzed utilizing Natural bond orbital (NBO) analysis. The electron density-based local reactivity descriptors such as Fukui functions are calculated to explain the chemical selectivity or reactivity site in the title compound. The linear polarizability ( α ) and the first order hyperpolarizability (β) values of the investigated molecule have been calculated. The HOMO and LUMO energies show the chemical activity of the molecule. Mulliken population analysis on atomic charges, Molecular electrostatic potential maps (MEP) and thermodynamical properties of title compound have been calculated. To study the biological activity of the investigation title molecule, molecular docking was done to identify the hydrogen bond lengths and binding energy. [ABSTRACT FROM AUTHOR]

Abstract: By finite difference time domain method, a channel drop filter with four-port is designed, analyzed, and theoretically simulated in the hetero-woodpile-structure. Hetero-woodpile-structure includes three parts namely, along the propagation direction, the constant lattice in the core woodpile is different from two cladding woodpiles. This channel drop filter is comprised of two straight waveguides separated by an air-cavity in the same layer. Through simulations, we found that adjustment of the resonant-mode in heterostructure can be achieved in various ways, such as only changing the lattice constants, or changing both lattice constants, and the cavity size. The results also show that this structure can realize the energy transfer between bus and drop waveguides. [Copyright &y& Elsevier]

Ketorolac [(±)-5-Benzoyl-2, 3-dihydro-1H-pyrrolizine-1-carboxylic acid] have been investigated by experimental FTIR, FT-Raman, NMR and UV–Visible spectroscopy. The optimized molecular geometry and vibrational wave numbers were calculated by DFT combined B3LYP/6–311++G (d, p) basis set. The detailed vibrational assignments were carried out using VEDA program. Theoretical UV–Vis absorption spectrum was obtained in water using TD-DFT method. To determine the frontier molecular orbital energy gap and to confirm the electronic transition properties of the title molecule, the donor-acceptor (HOMO-LUMO), and for the intra molecular interactions NBO were studied. In order to get the precise chemical structure (shape and size) and reactivity, topology analyses were carried out. Further, the Non-Linear Optical (NLO) properties such as dipole moment, total linear and first order hyper polarizabilities have been studied to reveal the NLO nature. Also thermodynamic propertiess with respect to temperature were calculated. Considering the biological importance, pharmacological molecular descriptors have been computed. The anti inflammatory activity of the title compound docked into the active sites of the target protein was studied from docking parameters. Image 1 • Structural parameters were obtained by DFT-B3LYP method with higher basis set. • Comprehensive spectral analyses such as FTIR, FT-Raman, NMR and UV–Visible were reported. • Topology analyses on the surface of the title compound were carried out. • Charge transfer within molecule and chemical reactivity were reported. • Biological activity was revealed by molecular docking study. [ABSTRACT FROM AUTHOR]

In this present work, the molecule (2E)-1-(3-bromo-2-thienyl)-3-(4-chlorophenyl)-prop-2-en-1-one (3BCPO) has been synthesized and the molecular structure has been interpreted experimentally and theoretically in detail. Furthermore, the title molecule has been characterized by FT-IR, FT-Raman and UV–Vis spectroscopic techniques to have insight in its structural properties. Various methods of DFT (B3LYP, B3PW91and M062X) have been used through 6–311++G(d,p) basis set to optimize the structure of the title compound. Meanwhile, the optimized geometrical parameters, vibrational wavenumbers, electronic properties and Hirshfeld molecular surface analysis have also been performed. The electronic properties namely HOMO-LUMO, UV–Vis and MEP maps have been obtained by IEFPCM model with different solvation effects which is based on TD-DFT methods. The NLO activity of compound has been examined by gas and solvation methods. The donor and acceptor charge transfers mechanism has been explained by the natural bond orbital investigation. Molecular docking has been performed by the AutoDock 1.4.6 program to know the binding interactions of a ligand Interleukin 1 antagonist inhibitor (1ITB). In this present work, we reported a combined experimental and theoretical investigation on molecular structure, Spectroscopic(FT-IR, FT-Raman) studies of (2E)-1-(3-bromo-2-thienyl)-3-(4-chlorophenyl)-prop-2-en-1-one. The electronic properties namely HOMO-LUMO, UV–Vis and MEP maps have been obtained by IEFPCM model with different solvation effects which is based on TD-DFT methods. The NLO activity of compound has been examined by gas and solvation methods. The donor and acceptor charge transfers mechanism has been explained by the natural bond orbital investigation. Molecular docking has been performed by the AutoDock 1.4.6 program to know the binding interactions of a ligand Interleukin 1 antagonist inhibitor (1ITB). Image 1 • Spectral analysis of (2E)-1-(3-bromo-2-thienyl)-3-(4-chlorophenyl)-prop-2-en-1-one were investigated. • Solvational electronic properties UV–Vis, HOMO-LUMO, MEP and NLO activities were investigated. • The MEP and Hirshfeld surface have been discussed. • Molecular docking and Thermodynamical properties were analyzed at various temperatures. [ABSTRACT FROM AUTHOR]

In this present work, a molecule (2E)-3-(biphenyl-4-yl)-1-(4-bromophenyl) prop-2-en-1-one (3BPO) was synthesized and the structure has been characterized by using spectroscopic techniques. The most stable conformational structure of title compound has been calculated using HF-6-31G(d,p) basis set. DFT method were used through B3LYP/6–311++G(d,p) basis set to optimize the structure of the title compound. The geometrical parameters, vibrational wavenumbers and electronic properties have also been performed. The electronic properties for HOMO-LUMO, UV–Vis and MEP maps were contemplated by IEFPCM model with various solvation impacts which depends on TD-DFT ((M062X for UV and B3LYP for HOMO-LUMO, MEP)/6–311++G(d,p)) strategies. The NLO activity of title compound has been examined by solvation DFT/B3LYP technique with 6–311++G(d,p) premise set. Mean while, lone pair of donor-acceptor interactions and H bond donor/acceptor surface has been obtained by which a charge transfer mechanism can be explained. Molecular docking has been explored to comprehend the coupling transportation of the examined ligand with human folate receptor alpha in complex with folic corrosive protein (4LRH). In this present work, we reported spectroscopic studies, combined experimental and theoretical investigation on vibration frequency (FT-IR and FT-Raman), solvational electronic properties and molecular docking analysis of (2E)-3-(biphenyl-4-yl)-1-(4-bromophenyl) prop-2-en-1-one (3BPO). The structural stabilization energy, salvation electronic properties, HOMO-LUMO, NBO, NLO activities were analyzed and the biological evaluation of title compound has been explored to comprehend the coupling transportation of the examined ligand with human folate receptor alpha in complex with folic corrosive protein (4LRH). Image 1 • Stable conformer of 3BPO has been obtained by PES to analyze electronic, vibrational and biological properties. • Vibrational assignments were discussed by experimental and theoretical spectroscopic characterizations. • The electronic transitions and chemical reactions were explained by HOMO-LUMO, MEP, donor-acceptor surface. • Molecular docking was performed for human folate receptor, cancers inhibitor property of 3BPO. [ABSTRACT FROM AUTHOR]

Abstract A molecule 4-chloro-N-(4,5-dihydro-1H-imidazol-2-yl)-6-methoxy-2-methylpyrimidin-5-amine plays a significant role in the treatment of hypertension and acts as a potential I 1 imidazoline receptor agonist. In this present work, the molecular structure of the title compound has been investigated using experimental (FT-IR, FT-Raman and NMR) and theoretical (DFT) techniques. R2 values of FR-IR, FT-Raman and bond lengths state the coherence between theoretical and experimental values. Asymmetric, symmetric stretching and bending vibrations were reported. The geometrical parameters obtained theoretically are in agreement with experimental values. Chemical activity region of the molecule (MEP), molecular stability, charge localization and delocalization (NBO), occupied and unoccupied molecular orbitals (HOMO-LUMO), dipole moment, polarizability and hyperpolarizability (NLO) have been calculated. There is a significant change in a net atomic charge distribution with a corresponding increase in the value of total dipole moment. Furthermore, the mulliken population analysis on atomic charges (electronic properties), thermodynamic parameters at various temperatures have also been calculated. To study the biological activity, different proteins for ligand have been taken and the results suggest that the compound might exhibit anti-hypertensive activity. Henceforth, Quantum mechanical calculations have been done for the title compound to get optimized structure and electronic energies for biological, physical, pharmaceutical and medicinal interest. Graphical abstract Image 1 Highlights • Spectroscopic interpretation of 4NDIM5 has been carried out. • HOMO–LUMO energies and dipole moment have been obtained. • Local reactivity using Fukui function, NBO and MEP diagram were computed and analyzed. • Molecular docking and Drug-likeness were also discussed. [ABSTRACT FROM AUTHOR]

The new semi-organic crystal of 4-methoxyanilinium trifluoroacetate (4MATFA) was designed through strong N H⋯O hydrogen bonds in the perspective of its nonlinear optical (NLO) properties. The crystalline state of 4MATFA was successfully attained by slow evaporation solution growth method at room temperature. The molecular structure of the grown crystal was determined by single crystal X-ray diffraction technique which confirms the importance of N H⋯O hydrogen bonds in the molecular assembly. The amino group of the cation and carboxylate group of the anion are hydrogen bonded through two primary chains C 1 2 (4) and C 2 2 (6) motifs and a secondary ring R 4 4 (12) motif leading to alternate hydrophobic and hydrophilic layers at z = 0 or 1 and at z = 1/2, respectively. The molecular geometry was optimized theoretically by Hartree-Fock (HF) and Density Functional Theory (DFT) methods with 6-311++G(d,p) basis set. The optimized molecular geometrical parameters and computed vibrational spectra demonstrated the presence of N H⋯O hydrogen bonds and the absence of expected N H⋯F hydrogen bonds. The strong N H⋯O tendency between the ions are observed as strong intensity isolated peak in computed IR spectra and strong intensity broad peak in experimental IR spectrum. Further, the calculated first (β) and second order hyperpolarizability (γ) values showed that the compound is good candidate for NLO applications. The chemical hardness, electro-negativity and chemical potential of the molecule were computed by HOMO – LUMO plot. The frontier orbital has lower band gap value, which indicate the possible optical activity of the molecule. The thermal stability of the grown crystals were confirmed by TG/DTA which showed the thermal stability of the compound upto 150 °C. [ABSTRACT FROM AUTHOR]

Theoretical and experimental FT-IR and FT-Raman vibrational spectral analysis of 6-[(2- methylphenyl) sulfanyl]-5-propylpyrimidine-2,4(1H,3H)-dione have been recorded in the region 4000- 400 cm-1 and 4000-100 cm-1 in solid phase. The molecular geometric parameters bond length, bond angle and vibrational wave numbers, as well as harmonic vibrational frequency were investigated using the density functional theory B3LYP method with the 6-311++G(d,p) basis set. The stability of the molecule has been investigated using the natural bond orbital (NBO) analysis. The electronic properties such as HOMO-LUMO energies were determined by the time-dependent DFT approach. The thermodynamic properties and the first order hyperpolarizability and molecular electrostatic potential (MEP) of the title compound were also studied. The electron density-based local reactivity descriptors such as the Fukui functions were calculated to explain the chemical selectivity or reactivity site in the molecule. The molecule orbital contributions were investigated using the total density of states (TDOS), the sum of α and β electron density of states (αβDOS). The molecular docking (ligand-protein) simulations have been performed using the AutoDock 4.2.6. Binding energy, bonded residues and donor-acceptor bond length values revealed that title compound can act as potential inhibitor against HIV-1 protease. [ABSTRACT FROM AUTHOR]

• PES, molecular geometrical parameters were calculated for three phases (Gas, polar protic and aprotic solvents). • HOMO-LUMO energies, MEP map, electron-hole distributions have been carried out. • QTAIM, ELF, LOL and RDG analyses were estimated. • Drug-likeness and ADMET properties were discussed. • Molecular docking studies was performed for various targeted AKT inhibitors proteins. The theoretical elucidation of 1-(tert‑Butoxycarbonyl)-3-piperidinecarboxylic acid (1TB3PC) was achieved in this work by using DFT/6–311++ G (d,p) as the basis set level -B3LYP approach for the gas phase, polar aprotic, and protic solvents phases, respectively. Potential energy scan (PES) analysis and the optimized geometrical parameters for the gas, polar aprotic and polar protic solvent phases were attained and corresponding parameters were compared with the closely related molecule. The FMO's molecular orbitals (HOMO-LUMO) and the energy gap, FLU indices, and molecular electrostatic potential map (ESP) surface were carried out to predict the nucleophilic and electrophilic regions for the three phases (gas, polar aprotic, and polar protic solvents) were discussed. Further, the electron-hole distribution for the excited states and topological analyses (AIM, ELF, LOL and RDG) were also deliberated. To discern the biological activity of the title compound, drug likeness and ADMET predictions were carried out. Molecular docking approach was performed against ligand with various AKT /Protein Kinase B inhibitors targets and their corresponding parameters were conferred. Thus, the header composite designates as an alternative anticancer therapeutic agent. [Display omitted] [ABSTRACT FROM AUTHOR]

An attempt has been made to prepare nanocrystalline nickel substituted lithium ferrites, having chemical composition Li 0.5−0.5 x Ni x Fe 2.5−0.5 x O 4 (where x =0.0–1.0 with a step increment of 0.2) by a citrate-gel auto combustion method. Structural characterization of the synthesized samples was carried out by X-ray diffraction analysis (XRD) and field emission scanning electron microscopy (FESEM). Magnetic measurements were carried out using vibrating sample magnetometer (VSM) and Mossbauer spectroscopy. From these measurements it is observed that Ni 2+ substitution in lithium ferrites has strong influence on magnetic properties. Hysteresis loops indicate that the saturation magnetization values were decreased from 56 emu/gm to 28 emu/gm by increasing the Ni 2+ content in the Li–Ni ferrite samples. This signifies the fact that the lesser magnetic Ni 2+ ions are substituted for the magnetic Fe 3+ ions in the octahedral sub-lattice of the ferrites. Field Cooled (FC) and Zero Field Cooled (ZFC) magnetization measurements under an applied field of 100 Oe and 1000 Oe in the temperature range of 5–375 K were performed on two samples Li 0.1 Ni 0.8 Fe 2.1 O 4 and NiFe 2 O 4 . The magnetization as a function of an applied field 10 T was carried out at two different temperatures 5 K and 310 K. These measurements showed the blocking temperature of the two samples at around 350 K above which the materials show super-paramagnetic behavior where the coercivity and remanence magnetization are almost zero. [ABSTRACT FROM AUTHOR]

The phase structure and magnetic behavior of sputter deposited and annealed Ni–Mn–Ga thin films of varying thickness have been studied. The as-deposited films exhibited quasi-amorphous structure having paramagnetic nature at room temperature. After annealing at 873 K for 30 min ferromagnetic ordering is recovered and the quasi-amorphous structure has changed to nanocrystalline structure. At low film thickness (<300 nm), the annealed films exhibited a mixture of cubic austenite (L2 1 ) and martensite phases while at thickness greater than 1000 nm ordered L1 2 phase was observed. The magnetic properties were found to strongly depend on the structure of the constituent phases in the films. [ABSTRACT FROM AUTHOR]

Abstract: Alloys of Fe77Ga23B x (x=0, 0.025, 0.050, 0.075 and 0.1) were heat treated at 1000°C/10h and characterized for microstructural features and magnetostriction. The study indicates that the parent alloy consists of three phases viz. A2 as the major phase and L12 and DO3 as minor phases. However, the volume fraction of L12 and DO3 decreases with B addition and as a result magnetostriction improves. The decrease in volume fraction of these phases is attributed to B-segregation to the grain boundary, which seems to prevent the formation of these phases. The alloy with x=0.1, however, exhibits an additional Fe2B phase and consequently its presence leads to the re-emergence of the DO3 phase, affecting the magnetostriction. [Copyright &y& Elsevier]

• The experimental values of 1B4NAP are in agreement with theoretical results. • MEP map, HOMO-LUMO energies, AIM, ELF, LOL were estimated. • Fukui function, thermodynamically parameters were discussed. • VEGFR-2 Kinase Inhibitor - an anti-cancer therapy was examined using molecular docking interaction studies. In the present study, 1-Benzyl-4-(N-Boc-amino)piperidine was characterized by spectroscopic investigations employing FT-IR, FT-Raman, UV-Vis and NMR (13C, 1H) techniques. The optimized geometrical parameters and complete vibrational assignments of frequencies based on Potential Energy Distribution (PED) were determined by using Density Functional Theory (DFT) through the B3LYP and dispersion correction method WB97XD with the level of 6-311++G(d,p) basis set and compared with the experimental values. The Potential Energy Scan (PES) studies have been employed to investigate the conformational preference of the molecule. Besides, to gain better insight on structural features of title composite, HOMO-LUMO bandgap energy and electron excitation analysis was obtained. Molecular Electrostatic Potential (MEP) energy surface and Fukui function descriptor using NPA (Natural Population Analysis) charges were employed to investigate the most reactive sites of the title compound. Natural bond orbital analysis (NBO) elucidates the delocalization of charge due to intramolecular interactions. The topological studies (AIM, ELF and LOL) and thermodynamic parameters at different temperatures were performed. The anticancer activity of header compound against VEGFR-2 Kinase inhibitor receptors for different protein targets (6GQO, 6GQP, 4AG8 and 1Y6B) was studied using molecular docking. Image, graphical abstract [ABSTRACT FROM AUTHOR]

The bromo based theyophen chalcone derivative 1-(3-Bromo-2-thienyl)-3-[4-(dimethylamino)-phenyl] prop-2-en-1-one (BTDAP) has been investigated by spectroscopy and quantum chemistry methods using Gaussian09 software package. The stable conformation of molecular structure, vibrational frequencies and electronic absorption spectra were established using B3LYP/6-311++G(d,p) and M062x/6-311++G(d,p) calculations. The Infrared intensities, Raman scattering active regions have been calculated. UV–Visible absorption spectrum has showed the best agreement with their experimental results. The formation of the donor and the acceptor stabilization energies, molecular bonding which is composed from orbitals that have been localized on different atoms and molecular bond angular properties were investigated using NBO, NLMO and NHO calculations. Frontier molecular orbital analysis which explains the energy gap between the ground state HOMO and first excited state LUMO energies were determined. Besides, the chemical properties of condensed Fukui function, MEP and electron-hole charge transfer within the molecule due to excitation for three excited states were obtained by multiwfn software. Molecular docking studies were performed for the title compound with Monoamine oxidase A and B inhibitions. In this present work, the bromo based theyophen chalcone derivative of 1-(3-Bromo-2-thienyl)-3-[4-(dimethylamino)-phenyl] prop-2-en-1-one (BTDAP), we reported stable conformation of molecular structure, vibrational frequencies and electronic absorption spectra were established using B3LYP/6-311++G(d,p) and M062x/6-311++G(d,p) calculations. The Infrared intensities, Raman scattering active regions have been calculated. UV–Visible absorption spectrum has showed the best agreement with their experimental results. The chemical and electronic properties of NBO, NLMO and NHO calculations, Frontier molecular orbital, condensed Fukui function, MEP and electron-hole charge transfer within the molecule due to excitation for three excited states were obtained by multiwfn software. Molecular docking studies were performed for the title compound with Monoamine oxidase A and B inhibitions. • In this work, conformation behaviors of PES and molecular structure stability were studied. • Vibrational wave numbers are assigned using PED analysis. • The chemical reactivity was analyzed by NBO, HOMO-LUMO and Condensed Fukui Function. • Molecular docking studies are reported. [ABSTRACT FROM AUTHOR]

Chalcone derivative of (2E)‑1‑(3‑bromo‑2‑thienyl)‑3‑(2,5‑dimethoxyphenyl) prop‑2‑en‑1‑one (BTD) molecule has been deliberated for spectroscopic properties experimentally and theoretically. The title compound was characterized by FT-IR, FT-Raman and UV–Vis analyses. The structural activity and vibrational wavenumbers were calculated by a DFT method. The Natural Bond Orbital (NBO) analysis which reveals the hyper conjugative interactions of the present molecule has been performed. Meanwhile, the Chemical reactivity of Condensed Fukui function, MEP and HOMO-LUMO energies of the molecule were also analyzed. Furthermore, Multiwfn 3.3.9 program has been utilized to study MEP and the electron excitation analysis. Docking studies which play a significant role in determining the endothelial nitric oxide synthase inhibition activity of the present compound have also been carried out to predict the binding energy and inhibition constant of the title compound. In addition, drug resemblance parameters have also considered by QSAR study in which the comparison of chemical parameters of chalcone drugs of title molecule has been done. Unlabelled Image • In this work, conformation behaviors of PES and molecular structure stability was studied using DFT/ B3LYP/6-311++G(d,p) method. • FT-IR and FT-Raman vibrational assignments are performed on the basis on the PED • The HOMO-LUMO, MEP and Global chemical reactivity were investigated. • Protein-ligand interactions were analyzed. • Quantitative Structure-Activity Relationship studies that establish relationship between chemical descriptors and eNOS inhibition. [ABSTRACT FROM AUTHOR]