Structure and vibrational frequencies of 6-chloro-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene: density functional theory study

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dc.authorid0000-0003-0046-9442
dc.contributor.authorArslan, H.
dc.contributor.authorDemircan, A.
dc.date.accessioned2019-08-01T13:38:39Z
dc.date.available2019-08-01T13:38:39Z
dc.date.issued2008
dc.departmentNiğde ÖHÜ
dc.description.abstractThe Fourier transform infrared (FT-IR) spectrum of 6-chloro-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene has been recorded in the region 4000-525 cm(-1). The optimised geometry, frequency and intensity of the vibrational bands of the title compound have been calculated using the ab initio Hartree-Fock and the density functional theory method with 6-31G(d, p) and 6-311G(d, p) basis set levels. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental FT-IR spectrum. The observed and the calculated frequencies are found to be in good agreement. The theoretical vibrational spectrum of the title compound were interpreted by means of potential energy distributions using VEDA 4 program.
dc.identifier.doi10.1080/08927020701632862
dc.identifier.endpage574
dc.identifier.issn0892-7022
dc.identifier.issn1029-0435
dc.identifier.issue5
dc.identifier.scopus2-s2.0-47149099772
dc.identifier.scopusqualityQ2
dc.identifier.startpage567
dc.identifier.urihttps://dx.doi.org/10.1080/08927020701632862
dc.identifier.urihttps://hdl.handle.net/11480/5313
dc.identifier.volume34
dc.identifier.wosWOS:000256906300009
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthor[0-Belirlenecek]
dc.language.isoen
dc.publisherTAYLOR & FRANCIS LTD
dc.relation.ispartofMOLECULAR SIMULATION
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectFT-IR spectrum
dc.subjectDFT
dc.subjectvibrational analysis
dc.subjectfuran
dc.subjectIMDA cycloaddition
dc.titleStructure and vibrational frequencies of 6-chloro-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene: density functional theory study
dc.typeArticle

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