Vibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure of tert-Butyl 3a-Chloroperhydero-2,6a-epoxyoxireno[e]isoindole-5-carboxylate

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dc.authorid0000-0002-9601-9528
dc.authorid0000-0003-0046-9442
dc.contributor.authorArslan, Hakan
dc.contributor.authorDemircan, Aydin
dc.contributor.authorBinzet, Gun
dc.contributor.authorIlhan, Ilhan Ozer
dc.date.accessioned2019-08-01T13:38:39Z
dc.date.available2019-08-01T13:38:39Z
dc.date.issued2013
dc.departmentNiğde ÖHÜ
dc.description.abstractThe molecular structure, vibrational frequencies, and infrared intensities of the tert-butyl 3a-Chloroperhydero-2,6a-epoxyoxireno[e]isoindole-5-carboxylate were calculated by the HF and DFT (BLYP and B3LYP) methods using 6-31G(d) and 6-31G(d,p) basis sets. The FT infrared spectrum of the solid sample was measured under standard condition. We obtained two stable conformers for the title compound; however Conformer 1 is approximately 0.2kcal/mol more stable than the Conformer 2. The comparison of the theoretical and experimental geometry of title compound shows that the X-ray parameters fairly well reproduce the geometry of Conformer 2. Comparison of the fundamental vibrational frequencies of the title molecule and calculated results by HF and DFT methods indicates the B3LYP is superior for molecular vibrational problems. The harmonic vibrations computed by the B3LYP/6-31G(d,p) methods are in a good agreement with the observed IR spectral data. Theoretical vibrational spectra of the compound were interpreted by means of potential energy distributions (PEDs) using VEDA 4 program.
dc.description.sponsorshipTUBITAK, The Scientific and Research Council of Turkey [107T831]; Mersin University Research Fund [BAP.ECZ.F.TB.(IIA).2006-1]
dc.description.sponsorshipThe authors are grateful to TUBITAK, The Scientific and Research Council of Turkey (Project no. 107T831), and Mersin University Research Fund (Project no. BAP.ECZ.F.TB.(IIA).2006-1) for financial support of this work.
dc.identifier.doi10.1155/2013/124659
dc.identifier.issn2090-9063
dc.identifier.issn2090-9071
dc.identifier.scopus2-s2.0-84867786679
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://dx.doi.org/10.1155/2013/124659
dc.identifier.urihttps://hdl.handle.net/11480/4502
dc.identifier.wosWOS:000309825000001
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthor[0-Belirlenecek]
dc.language.isoen
dc.publisherHINDAWI LTD
dc.relation.ispartofJOURNAL OF CHEMISTRY
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.titleVibrational Spectroscopy Investigation Using Ab Initio and Density Functional Theory Analysis on the Structure of tert-Butyl 3a-Chloroperhydero-2,6a-epoxyoxireno[e]isoindole-5-carboxylate
dc.typeArticle

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