Geometric structures, bond lengths, angles, vibrational frequencies, dipole moments, proton and carbon-13 NMR isotropic chemical shifts, UV-Vis. Parameters, HOMO LUMO energies of pioglitazone molecules were studied using Gaussian09 program with DFT/B3LYP method at the 6-311G++(2d,2p) basis set. The assignments theoretical modes obtained VEDA 4 software in terms potential energy distribution (PE...

In the present study, ascorbic acid’s or Vitamin C’s influence (VC) in inhibition of SARS-CoV-2 virus reproduction was investigated. Gaussian 09 with a basis set 6-311G (d, p), MGL tools, DSV, and LigPlus software were used. According to Total Electron Density (TED) Millikan charges, active sites for adsorption determined. Further, docking study had clearly revealed role VC accordance binding e...

The results of MNDO, AM1 and PM3 semi-empirical calculations and HF/6-31G*, MP/6-31G*, MP2/6-311+G**, and B3LYP/6-311G** and QCISD/6-31G* ab initio methods for angle strain and conjugation effects in twist-boat, boat, and half-chair geometries of (Z,Z,Z)-cycloocta-1,3,5-triene indicate that all methods, except PM3, predict wrong ordering of the conformations.

The electronic properties (such as energy gap HOMO levels. LUMO levels, density of state and bonds in addition to spectroscopic like IR spectra, Raman force constant reduced masses a function frequency) coronene C24 graphene oxide C24OX , where x=1-5, were studied.. methodology employed was Density Functional Theory (DFT) with Hybrid B3LYP 6-311G** basis sets. calculated for be 3.5 eV C24Ox fro...

A series of substituted 2-(2-hydroxyphenylimino) phenolic (salen) derivatives (1-4) have been synthesized and their structures of obtained compound were characterized by analytical, FT-IR, UV-Vis and C{H}-NMR experimentally. The geometry structure optimization, frequencies (IR), NMR, electronic character, frontier molecular orbital (HOMO-LUMO) and first static hyperpolarizability (βtot) studies...

The possible conformations in the most stable structure of cyclophosphamide were investigated at the DFT-B3LYP and MP2/6-311G** levels of calculation. The axial structure is calculated to be lower in energy than the equatorial form of cyclophosphamide by 5 (MP2) to 6 (DFT) kcal mol−1 because of a very weak anomeric effect and weak conjugation. Further it is the same structure as the one found i...

In earlier studies (Gross and Seybold, Int J Quantum Chem, 2001, 85, 569; Gross et al., Int J Quantum Chem, 2002, 90, 445), it was shown that variations in several calculated quantum chemical charge and energy parameters were strongly correlated with the pKa variations in a set of substituted phenols. Here, we examine whether this approach can be extended to the pKas of a diverse set of more co...

We report on the photodissociation dynamics study of n-butyl nitrite and isoamyl nitrite by means of time-resolved Fourier transform infrared (TR-FTIR) emission spectroscopy. The obtained TR-FTIR emission spectra of the nascent NO fragments produced in the 355 nm laser photolysis of the two alkyl nitrite species showed an almost identical rotational temperature and vibrational distributions of ...

We analyzed the accuracy of the fragment molecular orbital method using various representations of the embedding potential and extended its applicability to large basis sets by proposing to use potential-derived point charges with screening combined with the adaptive frozen orbital treatment of the detached bonds. A comprehensive set of basis sets: STO-3G, 6-31G*, 6-311G*, 6-31++G**, 6-311++G**...

Theoretical investigations are performed by DFT method of B3LYP/6-31G+(2d,p) and B3LYP/6-311G+(2d,p) basis sets for three carbonyl thiourea compounds, namely N-[(2,6Diethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound I), N-[(3-Ethylphenyl)carbamothioyl]-2,2-diphenylacetamide (Compound II) and 2,2-Diphenyl-N-{[2(trifluoromethyl)phenyl]carbamothioyl}acetamide (Compound III). Theoretical ...