Reactive scattering of an electronically-excited nitrogen atom with H-2 and its isotopic variants: N(D-2) + H-2/D-2/T-2

WOS: 000372679300006Total reaction probabilities, integral cross sections and total rate constants of the N(D-2) + H-2 reaction and its isotopic variants were calculated using a time-dependent quantum wave packet method with a centrifugal sudden approximation on the latest reported global potential energy surface. The effect of rotational excitation of the diatoms and its projection quantum number on the behaviour of reaction probabilities was studied. Reaction probabilities were calculated using a flux wave packet method. The results indicate that the reaction kinetics are affected by intermolecular isotope and collision energies. (C) 2016 Elsevier B.V. All rights reserved.Ahi Evran University - TurkeyAhi Evran University [PYO-FEN.4001.13.004]The author is grateful to Prof. Dr. Niyazi Bulut for providing computational support. This work was supported by Ahi Evran University - Turkey through a Project (PYO-FEN.4001.13.004). The numerical calculations were performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center. The author is thankful to TUBITAK and Ahi Evran University BAP

Synthesis, characterization and in-silico estimation of the toxic potential of N-(4-nitrophenyl)methacrylamide

WOS: 000450651600001In this study, the structure of the originally synthesized N-(4-nitrophenyl)methacrylamide (4NPMA) monomer has been proven both experimentally and theoretically. The synthesized monomer was chemically characterized by IR, H-1 and C-13 NMR spectroscopic techniques. The spectroscopic data of the optimized molecule in ground state were calculated using the density functional theory (DFT/ B3LYP) and Hartree-Fock (HF) methods. The frontier molecular orbitals (FMOs), Fukui functions, molecular electrostatic potential maps (MEP) of the headline molecule were obtained theoretically. In addition, using VirtualToxLab software, binding affinities were determined with 16 target proteins of 4NPMA molecules and toxic potential was estimated. Kinetics stability of protein-ligand complex was investigated with the help of molecular simulation. The results of this study show that 4NPMA has moderate toxic potential and that this result is compatible with DFT/B3LYP/6-311 + +G(d,p) from the theoretical calculations

Required theoretical and experimental physical characteristics of tris[4-(diethylamino)phenyl] amine organic material

26th International Materials Research Congress (IMRC) -- AUG 20-25, 2017 -- Cancun, MEXICOWOS: 000444200300098In here, we investigated the required theoretical and experimental physical characteristics such as potential energy surface scan, optimized structure, vibrational spectra, electronic band structure, molecular electrostatic potential surface, optical and optoelectronic behaviors of the tris[4-(diethylamino)phenyl] amine (TDAPA) for different solvents (DMF and chloroform) and techniques (experimental and theoretical). We obtained the significant, interesting, same and different results for them. We obtained the refractive indices of the TDAPA for various conditions. The TDAPA exhibits a normal dispersion behavior in visible region. TDAPA organic material is suitable for optoelectronic devices and applications such as metal-organic semiconductor diodes due to the appropriate properties.Soc Mexicana Mat, Mat Res SocAhi Evran University Scientific Project Unit (BAP)Ahi Evran University [PYO-FEN.4001.15.012]This work was supported by Ahi Evran University Scientific Project Unit (BAP) with, Project No: PYO-FEN.4001.15.012

Experimental, Semi-theoretical, and Theoretical Electronic and Non-linear Optical Characteristics of ECBP

Gunduz, Bayram/0000-0002-1447-7534WOS:000524390600001The electronic properties of 4,4 '-bis(3-ethyl-N-carbazolyl)-1,1 '-biphenyl (ECBP) have been studied using time-dependent density functional theory. The non-linear optical (NLO) properties and dipole moments were investigated to understand the optical behavior of ECBP. Frontier molecular orbitals were determined to define the energetic properties of the title molecule. The total density of states, partial density of states, and overlap population electronic density of states of ECBP were calculated and analyzed. Experimental and semi-theoretical parameters such as the optical density, transmittance, absorbance band edge, optical bandgap, refractive index, incidence angle, and refraction angle of ECBP at 3 mM, 10 mM, 21 mM, and 70 mM were obtained. The results indicate that this molecule is a suitable material for NLO, optical, and optoelectronic devices.Kirsehir Ahi Evran University Scientific Project Unit (BAP)Ahi Evran University [4001.15.012]This work was supported by Kirsehir Ahi Evran University Scientific Project Unit (BAP) through Project No. PYO-FEN. 4001.15.012

The structural, electronic and spectroscopic properties of 4FPBAPE molecule: Experimental and theoretical study

WOS: 000418212000035The experimental and theoretical study of 4-Formyl Phenyl Boronic Acid Pinacol Ester (4FPBAPE) molecule were performed in this work. H-1, C-13 NMR and UV-Vis spectra were tested in dimethyl sulfoxide (DMSO). The structural, spectroscopic properties and energies of 4FPBAPE were obtained for two potential conformers from density functional theory (DFT) with B3LYP/6-311G (d, p) and CAM-B3LYP/6-311G (d, p) basis sets. The optimal geometry of those structures was obtained according to the position of oxygen atom upon determining the scan coordinates for each conformation. The most stable conformer was found as the A(2) form. The fundamental vibrations were determined based on optimized structure in terms of total energy distribution. Electronic properties such as oscillator strength, wavelength, excitation energy, HOMO, LUMO and molecular electrostatic potential and structural properties such as radial distribution functions (RDF) and probability density depending on coordination number are presented. Theoretical results of 4-FPBAPE spectra were found to be compatible with observed spectra. (C) 2017 Elsevier B.V. All rights reserved

Synthesis, Characterization, Computation of Global Reactivity Descriptors and Antiproliferative Activity of N-(4-nitrophenyl)Acrylamide

WOS: 000468098300006In this article N-(4-nitrophenyl)acrylamide has been synthesized and characterized both experimentally and theoretically. The synthesized monomer was characterized experimentally by Fourier Transform Infrared, Nuclear Magnetic Resonance spectroscopic techniques and theoretically by Density Functional Theory and Time-Dependent Density Functional Theory methods at Coulomb Attenuated Method level. To investigate the natural toxicity and reactivity of the title molecule optimized at the Density Functional Theory/Coulomb Attenuated Method-Becke three-parameter Lee-Yang-Parr level, the chemical reactivity descriptors were calculated based on the rotational barriers. Using the Parr formula, the interaction between N-(4-nitrophenyl)acrylamide molecule and nucleic acid bases (adenine, thymine, cytosine, uracil and guanine)phenylalanine and histidine an Aryl Hydrocarbon hydroxylase receptors were investigated. Charge transfer that is important in the formation of chemically bonded adducts causing cancer has been calculated quantitatively. In addition, in vitro cytotoxicity of N-(4-nitrophenyl)acrylamide on HeLa cell lines has been studied. It has been found that the half maximal inhibitory concentration value of N-(4-nitrophenyl)acrylamide is 1 mM in HeLa cells. Our results show that N-(4-nitrophenyl) acrylamide, an acrylamide-based molecule that is accepted as toxic by the World Health Organization, has low toxicity on cancer cells by experimental study and, in theory, it has low toxicity according to calculations of reactivity descriptors, therefore can be used for biomedical research

Synthesis, experimental and theoretical analysis, and antiproliferative activity of 2-(4-methoxyphenylamino)-2-oxoethyl methacrylate

WOS: 000457719500034In this study 2-(4-methoxyphenylamino)-2-oxoethyl methacrylate (MPAEMA) has been synthesized and characterized experimentally (FTIR, NMR). Theoretically, physical, electronic and vibrational properties of MPAEMA molecule have been investigated using density functional theory (DFT) calculations at B3LYP/6-311 + + G(d,p) basis set. Bond distance, FTIR spectrum, NMR spectra and vibrational frequencies have been carried out. The calculated FTIR and NMR spectra of the headline molecule from the DFT have been compared with the measured ones, and good results have been obtained. UV spectrum characteristics and the electronic properties, like frontier orbitals, and band gap energy of MPAEMA have also been recorded by time-dependent (TD-DFT) method based on optimized structure with different solvent. The experimental results have been compared with theoretical values. Both experimental and theoretical methods have shown that the compound has successfully been synthesized. Cytotoxicity of MPAEMA has been investigated by XTT cell proliferation assay. IC50 values of MPAEMA have been identified as 1.8 mM on HeLa cell line

A new synthesis of limonene copolymer: experimental and theoretical analysis

WOS: 000470229300003A copolymer of limonene with 2-(4-methoxyphenylamino)-2-oxoethyl methacrylate (LIM-co-MPAEMA) which is thought to be a non-toxic and used generally as a dietary supplement was synthesized and characterized for the first time both experimentally and theoretically. The structure of synthesized limonene copolymer was chemically characterized by Fourier transform infrared and nuclear magnetic resonant (H-1 NMR) spectroscopic techniques and compared with the theoretical calculated results. Charge transfer that is important in the formation of chemically bonded adducts causing cancer is quantitatively calculated. It was found that this polymer can be used as a biomaterial

Investigation of Structural, Vibrational Properties and Electronic Structure of Fluorene-9-Bisphenol: A DFT Approach

WOS: 000434412700033Bisphenol A (BPA) is a chemical used in a variety of materials and has adverse effects on endocrine system. The substitutes of BPA have been developed to produce BPA-free plastics. Fluorene-9-bisphenol (BPFL), has anti-oestrogenic effects, is one of those substitutes used in 'BPA-free' bottles. In this study, the physical, electronic and vibrational properties of BPFL molecule are investigated using density functional theory (DFT) calculations at B3LYP/6-311G (d, p) basis set. Bond distances, Fourier transform infrared (FT-IR) spectra, natural atomic charges, solvation energies, dipole moments and vibrational frequencies were carried out. The calculated bond distance for the optimized geometry of BPFL obtained from DFT calculations were compared with the measured results. Structural properties like radial distribution function (RDF) and probability distribution depending on coordination number have been calculated for the molecule. Ultraviolet-visible (UV-Vis) spectra characteristics and the electronic features, such as absorption wavelengths, frontier orbitals, excitation energies and band gap energy of BPFL were also recorded using time-dependent (TD) DFT approach based on optimized structure with different solvent environments. Finally, we investigated the effects of solvents on structural, electronic and vibrational frequencies of BPFL molecule

First Report of the Synthesis, Characterization, DFT Calculations of the New Oxoethyl Methacrylate and o-Acetamide and Evaluation of Antimicrobial, Antibiofilm and Antioxidant Effect

In this study, 2-chloro-N-(2-methoxyphenyl)acetamide (o-acetamide) and 2-(2-methoxyphenylamino)-2-oxoethyl methacrylate (2MPAEMA), which is unreported in the literature were synthesized and characterized. Characterization of the 2MPAEMA and o-acetamide were performed by elemental analyses, FT-IR, H-1 and C-13 NMR spectroscopic techniques. Global reactivity descriptors such as HOMO-LUMO gaps and chemical hardness, electronegativity, chemical potential, electrophilicity index, as well as NBO, MEB analyzes were performed at the DFT/B3LYP/6-311++G(d,p) level and interpreted in detail. From the theoretical results, in parallel with the experimental results, it was concluded that the o-acetamide compound had greater stability and lower toxicity than the 2MPAEMA compound. In biological studies, in vitro antioxidant activity was explained by DPPH. Agar-well diffusion effect and disk diffusion method were applied to determine the antimicrobial effect, and the effect on biofilm formation was investigated. The both compounds were found to have the high antifungal (isolated from herbal sources; Trichoderma longibrachiatum, Fusarium solani, Penicillium janthinellum and Mucor plumbeus). But only o-acetamide was found to have the antibacterial activity. The both compounds have a very high scavenging effect on free radicals. There is a need for the development of new nontoxic antimicrobial agents that can be used in agriculture around the world that do not endanger public health. We think that these substances can be used as fungicidal in agriculture