Show simple item record

dc.contributor.authorCinar M.
dc.contributor.authorKarabacak M.
dc.contributor.authorChand S.
dc.contributor.authorShukla V.K.
dc.contributor.authorSinha L.
dc.contributor.authorPrasad O.
dc.contributor.authorSingh M.P.
dc.contributor.authorAsiri A.M.
dc.date.accessioned20.04.201910:49:12
dc.date.accessioned2019-04-20T21:43:51Z
dc.date.available20.04.201910:49:12
dc.date.available2019-04-20T21:43:51Z
dc.date.issued2015
dc.identifier.issn0022-2860
dc.identifier.urihttps://dx.doi.org/10.1016/j.molstruc.2014.12.079
dc.identifier.urihttps://hdl.handle.net/20.500.12403/698
dc.description.abstractThis study aims to identify the conformational and spectroscopic characteristics of 2,4-xylyl isothiocyanate (C<inf>9</inf>H<inf>9</inf>NS) compound via experimental and computational methods. To accomplish this, density functional theory (DFT), with the B3LYP functional was used to determine ground state conformation, vibrational wavenumbers and also isotropic chemical shifts of the title molecule. Experimentally, vibrational features of the compound were evaluated by FT-IR and FT-Raman spectroscopic analysis in the solid phase. On the basis of these studies, the conformational and spectroscopic behaviors of 2,4-xylyl isothiocyanate were interpreted. The fundamental vibrational wavenumbers as well as their intensities were computed, and a good correlation between experimental and scaled calculated wavenumbers was observed. The polarizability, first hyperpolarizability and dipole moment values of 2,4-xylyl isothiocyanate were calculated at the same level of theory and basis set. The results show that 2,4-xylyl isothiocyanate molecule possesses nonlinear optical (NLO) behavior with non-zero values. Stability of the molecule arising from hyper-conjugative interactions and charge delocalization was analyzed using natural bond orbital (NBO) analysis. ©2015 Elsevier B.V. All rights reserved.en_US
dc.language.isoengen_US
dc.publisherElsevier
dc.relation.isversionof10.1016/j.molstruc.2014.12.079
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subject2,4-xylyl isothiocyanate
dc.subjectDFT
dc.subjectFT-IR and FT-Raman
dc.subjectHOMO-LUMO
dc.subjectNLO and NBO analysis
dc.subjectChemical bonds
dc.subjectComputation theory
dc.subjectDensity functional theory
dc.subjectGround state
dc.subjectMolecules
dc.subjectRaman spectroscopy
dc.subjectSpectroscopic analysis
dc.subjectDFT
dc.subjectFT-Raman
dc.subjectHomo-lumo
dc.subjectIsothiocyanates
dc.subjectNBO analysis
dc.subjectConformations
dc.subject2,4-xylyl isothiocyanate
dc.subjectDFT
dc.subjectFT-IR and FT-Raman
dc.subjectHOMO-LUMO
dc.subjectNLO and NBO analysis
dc.subjectChemical bonds
dc.subjectComputation theory
dc.subjectDensity functional theory
dc.subjectGround state
dc.subjectMolecules
dc.subjectRaman spectroscopy
dc.subjectSpectroscopic analysis
dc.subjectDFT
dc.subjectFT-Raman
dc.subjectHomo-lumo
dc.subjectIsothiocyanates
dc.subjectNBO analysis
dc.subjectConformations
dc.titleConformational and spectroscopic behaviors of 2,4-xylyl isothiocyanateen_US
dc.typearticleen_US
dc.relation.journalJournal of Molecular Structureen_US
dc.contributor.departmentBayburt Universityen_US
dc.contributor.authorID15764678000
dc.contributor.authorID23060992300
dc.contributor.authorID57198390510
dc.contributor.authorID55998540400
dc.contributor.authorID55765510300
dc.contributor.authorID8702796400
dc.contributor.authorID55940610400
dc.contributor.authorID6701506021
dc.identifier.volume1087
dc.identifier.startpage113
dc.identifier.endpage120
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record