First Order Hyperpolarizabilities, NPA and Fukui Functions of Cyclohexanone by Density Functional Theory Method

Abstract

The molecular structure of cyclohexanone was calculated by the B3LYP density functional model with 6-311++G(d,p) basis set by Gaussian program. The results from natural bond orbital analysis have been analyzed in terms of the hybridization of atoms and the electronic structure of the title molecule. The formation of hydrogen bond was investigated using natural bond orbital calculation. The electron density based local reactivity descriptors such as Fukui functions were calculated. The dipole moment (µ) and polarizability (α), anisotropy polarizability (∆α) and rst order hyperpolarizability (βtot) of the molecule have been reported. Thermodynamic properties of the title compound were calculated at dierent temperatures.

In silico Study of the Pharmacologic Properties and Cytotoxicity Pathways in Cancer Cells of Various Indolylquinone Analogues of Perezone

“…Natural Population Analysis was used for comparing differences rather than determining absolute atomic charges. The charge analysis was performed to explain the model of interaction of the corresponding ligand with the probed proteins [ 70 , 71 ]. Molecular electrostatic potential maps (MEPs) were obtained for the target molecules to complete the electronic analysis considering the importance of these results in the interaction models in the studied biological system [ 28 ].…”

Charge Distribution for Alcohol Atoms Calculated by Quantum Chemical Methods

“…МЕТОДИКА РАСЧЕТА Оптимизацию геометрии всех структур проводили методом функционала плотности (DFT) с гибридным функционалом B3LYP в базисе 6-311+G (d, p), как в работах [16,17]. Анализ заселенности проводили методом натуральных валентных орбиталей (NBO) как по схеме Малликена (MPA), так и по натуральной схеме (NPA) [18].…”