Издательство СО РАН

Издательство СО РАН

Адрес Издательства СО РАН: Россия, 630090, а/я 187
Новосибирск, Морской пр., 2

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Яндекс.Метрика

Поиск по журналу

Журнал структурной химии

2015 год, номер 7

STRUCTURAL AND ELECTRONIC PROPERTIES OF HEPTACHLOR

Y.Gulseven Sıdır1, İ. Sıdır1, F. Demiray2
1Bitlis Eren University, Faculty of Arts and Sciences, Department of Physics, Bitlis, Turkey
ygsidir@bitliseren.edu.tr. yadigar.gulseven@gmail.com
2Abant Izzet Baysal University, Vocational Higher School, Mudurnu, Bolu, Turkey
Ключевые слова: heptachlor, density of states, hyperpolarizability, NBO analysis, DFT, ESP
Страницы: 1339-1353
Подраздел: ТЕОРИЯ СТРОЕНИЯ МОЛЕКУЛ И ХИМИЧЕСКОЙ СВЯЗИ

Аннотация

In this work, the molecular geometry of heptachlor is investigated using ab initio HF, DFT, LDA, and GGA methods. The natural bond orbital (NBO) analysis is performed at the B3LYP/6-311++G(d,p) level of theory. The first order hyperpolarizability btotal, the mean polarizability Da, the anisotropy of the polarizability Da, and the dipole moment m, are calculated by B3LYP/6-311++G(d,p) and HF/6-311++G(d,p) methods. The first order hyperpolarizability (btotal) is calculated based on the finite field approach. UV spectral parameters along with HOMO, LUMO energies for heptachlor are determined in vacuum and the solvent phase using HF, DFT, and TD-DFT/B3LYP methods implemented with the 6-311++G(d,p) basis set. Atomic charges and electron density of heptachlor in vacuum and ethanol are calculated using DFT/B3LYP and TD-DFT/B3LYP methods and the 6-311++G(d,p) basis set. In addition, after the frontier molecular orbitals (FMOs), the molecular electrostatic potential (MEP), the electrostatic potential (ESP), the electron density (ED), and the solvent accessible surface of heptachlor are visualized as a results of the B3LYP/6-311++G(d,p) calculation. Densities of states (DOS), the external electric field (EF) effect on the HOMO-LUMO gap, and the dipole moment are investigated by LDA and GGA methods.

DOI: 10.15372/JSC20150707
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