Vibrational spectroscopic studies, HOMO-LUMO, conformational, atomic charge and MEP analyses of ethyl 2-(3-benzoylthioureido)-acetate based on DFT calculations

WOS: 000375964800025The optimized parameters, vibrational frequencies, and corresponding vibrational assignments of ethyl 2-(3-benzoylthioureido)-acetate have been presented and its energetic values have been calculated by using Density Functional Theory. Different basis sets have been used with selected B3LYP theory. The comparisons of the findings show that B3LYP/6-311++G(d,p) level of theory is superior for both the highest occupied molecular orbitals - the lowest-lying unoccupied molecular orbitals gaps and the geometric parameters. With this theory conformational property was obtained with molecular energy profile of the title compound calculations with respect to selected degree of torsional freedom, which was varied from -180 degrees to +180 degrees in steps of 20. Besides the frequencies, frontier molecular orbitals, bond lengths, bond angles and dihedral angles are calculated using Density Functional Theory and Hartree-Fock methods. In addition, atomic charge and molecular electrostatic potential analysis of the title compound were performed at B3LYP/6-311++G(d,p) level of theory. Results are in well agreement with each other and the experimental data

First principles studies of hydrogen sulfide adsorption and dissociation on NiAl(110)-(2x2)

WOS: 000326414700023The molecular and dissociative adsorption of H2S molecule on NiAl(110) surface is examined using density functional theory (DFT). We have considered the five possible adsorption sites given in Fig.1. We have found that the binding geometry depicted in Fig. 2(e) was energetically more favorable than the others. For the dissociative adsorption of H2S molecule on NiAl(110) phase, it is found that SH molecule is attached almost Ni-Ni site while H atom is located to the surface 2Ni-Al site, with adsorption energy -1.23 eV. The atomic key parameters of considered systems have been compared with theoretical and experimental values (in the gas phase). We have also calculated the reaction path and energy profiles for dissociation of both H2S into SH-H and SH into S-H on NiAl(110) surface, and it is found that the both reaction is exothermic

Theoretical investigation of the electronic structure, elastic, dynamic properties of intermetallic compound NiBe under pressure

From the beryllide group, NiBe is a hybrid material of CsCl (B2) type structure and presents a large range of stoichiometry. In this paper, we have studied the structural, electronic, elastic, and dynamic properties of NiBe intermetallic compound under pressure by performing ab initio density functional theory using the Cambridge Serial Total Energy Package (CASTEP). In B2 structure, we have obtained the lattice constant ($${A}_{\mathrm {0}}$$), equilibrium volume ($${V}_{\mathrm {0}}$$), bulk modulus ($${B}_{\mathrm {0}}$$) and its pressure derivative ($${B}_{0}$$ ’) and elastic constants. We have quantitatively analyzed the band structure and the corresponding density of states (DOS). We have also estimated the mechanical stability and brittle/ductile behaviors of this compound based on the computed elastic constants. It is found that this structure is stable between 0 and 50 GPa pressure for NiBe compound. Finally, the changing degree of anisotropy with pressure was analyzed in three and two dimensions

The effects of GnRH+PGF(2 alpha) and hCG+PGF(2 alpha) applications in postpartum dairy cows on oestrus syncronization and fertility

The aim of this study was to determine the effect of GnRH + PGF(2alpha) and hCG + PGF(2alpha) applications on oestrus and fertility in dairy cows postpartum between days 35 and 45. In this study, 117 healthy, 3-7-year-old Holstein dairy cows from the same farm under similar husbandry conditions were used and they were in postpartum days between 35 and 45. Cows were divided equally into three groups randomly. Group I (n = 39): on day 0, 2000 IU hCG IM (Pregnyl(R) Organon) was given, on day 7, 500 mug Cloprostenol Na IM (Estrumate(R), DIF), and on day 9, 12.6 mug Buserelin acetate IM (Receptal(R), Hoechst). Group 11 (n = 39): on day 0. 12.6 mug Buserelin acetate IM (Receptal(R), Hoechst) was given, on day 7, 500 mug Cloprostenol Na IM (Estrumate(R), DIF), and on day 9, 2000 IU hCG IM (Pregnyl(R), Organon). Group III (n = 39): they received 500 mug Cloprostenol IM (Estrumate(R), DIF) twice, at 11-d intervals. The diameters of the follicules in ovaria were measured in the cows in groups I and 11 on day 9, and in the cows in group 11148 h after the second Cloprostenol Na application, using transrectal ultrasonography. The cows in groups I and 11 were artificially inseminated 12 and 24 h after applications on day 9. The cows in group III were artificially inseminated 60 and 84 In after the second Cloprostenol application. On day 28 and day 55 after insemination, pregnancy was diagnosed using transrectal ultrasonography. No statistical differences were found between the cows in groups I and 11 and the cows in groups 11 and III in terms of dominant follicule, pregnancy and embryonic death on day 28 and day 55 (p > 0.01). The rates of pregnancy between groups I and III on day 28 and the cows in the same groups which have dominant follicule on day 28 and day 55 differ statistically, being positive for group I (p 0.01). In this study it was found that there were no statistical differences among the three groups in terms of showing oestrus and it was also found that application of GnRH, to stimulate ovulation, before insemination and pregnancy resulted in similar findings as hCG application. However, group I had higher pregnancy rates (statistically significant) than group 111, which did not receive hormones before insemination. These results indicate that it will be useful to apply GnRH before insemination to increase pregnancy rates

1-(3-Methylthiophene-2-yl)-N-(3,4,5-trimethoxyphenyl)­methanimine: Synthesis, Spectroscopic Characterization, Antileishmanial Activity, and DFT and In Silico Studies

Abstract: 1-(3-Methylthiophen-2-yl)-N-(3,4,5-trimethoxyphenyl)methanimine (1, MTM) was synthesized from 3-methylthiophene-2-carbaldehyde and 3,4,5-trimethoxyaniline and characterized by FTIR and 1H and 13C NMR spectra. The geometric structure of the title compound was optimized, and its electronic (FMO, NLO, MEP, NBO), spectroscopic (NMR, IR, UV), and thermodynamic properties were calculated by quantum chemicial methods. The calculated and experimental geometric parameters were compared with each other. Compound 1 was tested for leishmanicidal activity against Leishmania infantum by the broth microdilution method and was found to be efficient against Leishmania infantum promastigotes in the concentration range studied. Possible interactions responsible for the antileishmanial activity were determined by molecular docking analysis against trypanothione reductase (TRe). The docking results demonstrated high inhibition constant of the title compound and supported its antileishmanial activity. © Pleiades Publishing, Ltd. 2024.Türkiye Bilimsel ve Teknolojik Araştırma Kurumu, TÜBİTA