Estimation of ground and excited states dipole moments of alpha-hydroxy phenyl hydrazone derivatives : experimental and quantum chemical methods

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dc.authorid0000-0002-4071-9285
dc.contributor.authorSıdır, İsa
dc.contributor.authorSıdır, Yadigar Gülseven
dc.contributor.authorDemiray, Ferhat
dc.contributor.authorBerber, Halil
dc.date.accessioned2021-06-23T19:35:37Z
dc.date.available2021-06-23T19:35:37Z
dc.date.issued2014
dc.departmentBAİBÜ, Mühendislik Fakültesi, Bilgisayar Mühendisliği Bölümüen_US
dc.description.abstractThe ground state (mu(g)) and excited state (mu(e)) dipole moments of the studied alpha-hydroxy phenylhydrazones are determined by using solvatochromism theory which is based on the variation of Stokes shift with solvent's relative permittivity and refractive index. Excited state dipole moments are found as larger than the ground state dipole moment due to substantial redistribution of the pi-electron density in more polar excited state. External electric field (EF) effect on HOMO-LUMO gap (HLG) and dipole moment is studied by GGA level of theory. Density of states (DOS) and HOMO, LUMO plots are also investigated by GGA method. Solvent accessible surface (SAS) and molecular electrostatic potential (MEP) are visualized as a result of DFT calculations. (C) 2014 Elsevier B.V. All rights reserved.en_US
dc.identifier.doi10.1016/j.molliq.2014.06.001
dc.identifier.endpage394en_US
dc.identifier.issn0167-7322
dc.identifier.issn1873-3166
dc.identifier.scopus2-s2.0-84904679109en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.startpage386en_US
dc.identifier.urihttps://doi.org/10.1016/j.molliq.2014.06.001
dc.identifier.urihttps://hdl.handle.net/20.500.12491/7831
dc.identifier.volume197en_US
dc.identifier.wosWOS:000340301900055en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.institutionauthorDemiray, Ferhat
dc.language.isoenen_US
dc.publisherElsevier Science Bven_US
dc.relation.ispartofJournal Of Molecular Liquidsen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectHydrazoneen_US
dc.subjectDipole Momenten_US
dc.subjectSolvatochromic Shiften_US
dc.subjectElectric Fielden_US
dc.subjectDensity of Stateen_US
dc.subjectDensity Functional Theoryen_US
dc.titleEstimation of ground and excited states dipole moments of alpha-hydroxy phenyl hydrazone derivatives : experimental and quantum chemical methodsen_US
dc.typeArticleen_US

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