Structural and electronic properties of heptachlor

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dc.authorid0000-0002-4071-9285
dc.authorid0000-0002-5329-2815
dc.contributor.authorSıdır, Yadigar Gülseven
dc.contributor.authorSıdır, İsa
dc.contributor.authorDemiray, Ferhat
dc.date.accessioned2021-06-23T19:37:13Z
dc.date.available2021-06-23T19:37:13Z
dc.date.issued2015
dc.departmentBAİBÜ, Mühendislik Fakültesi, Bilgisayar Mühendisliği Bölümüen_US
dc.description.abstractIn 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 beta(total), the mean polarizability Delta alpha, the anisotropy of the polarizability Delta alpha, and the dipole moment mu, are calculated by B3LYP/6-311++G(d,p) and HF/6- 311++G(d,p) methods. The first order hyperpolarizability (beta(total)) 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.en_US
dc.identifier.doi10.1134/S0022476615070070
dc.identifier.endpage1289en_US
dc.identifier.issn0022-4766
dc.identifier.issn1573-8779
dc.identifier.issue7en_US
dc.identifier.scopus2-s2.0-84956510676en_US
dc.identifier.scopusqualityQ4en_US
dc.identifier.startpage1275en_US
dc.identifier.urihttps://doi.org/10.1134/S0022476615070070
dc.identifier.urihttps://hdl.handle.net/20.500.12491/8125
dc.identifier.volume56en_US
dc.identifier.wosWOS:000369060300007en_US
dc.identifier.wosqualityQ4en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorDemiray, Ferhat
dc.language.isoenen_US
dc.publisherPleiades Publishing Incen_US
dc.relation.ispartofJournal Of Structural Chemistryen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectHeptachloren_US
dc.subjectDensity of Statesen_US
dc.subjectHyperpolarizabilityen_US
dc.subjectNBO Analysisen_US
dc.subjectDFTen_US
dc.subjectESPen_US
dc.titleStructural and electronic properties of heptachloren_US
dc.typeArticleen_US

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