Ab initio studies on 5-bromo-10-oxa-3-Thiatricyclo[5.2.1.01,5]-dec-8-ene 3,3-dioxide

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dc.authorid0000-0003-0046-9442
dc.contributor.authorArslan, Hakan
dc.contributor.authorDemircan, Aydin
dc.date.accessioned2019-08-01T13:38:39Z
dc.date.available2019-08-01T13:38:39Z
dc.date.issued2007
dc.departmentNiğde ÖHÜ
dc.description.abstract5-Bromo-10-oxa-3-thiatricyclo[5.2.1.0(1,5)]-dec-8-ene3,3-dioxide (BOTCDO) was synthesized from the reaction between 2-(2-bromoallylsulfanylmethyl)-furan and m-chloroperbenzoic acid in dichloromethane. The molecular structure and vibrational frequencies of BOTCDO in the ground state have been investigated with ab initio (HF) and density functional theory methods (B3LYP, B3PW91 and MPW1PW91) implementing the standard 6-31G(d) basis set. The optimized geometric bond lengths and bond angles obtained by using HF and DFT methods show the best agreement with the experimental data. Comparison of the observed fundamental vibrational frequencies of title compound and calculated results by HF and DFT methods indicate that MPW1PW91 is superior to the scaled HF approach for molecular problems. Optimal uniform scaling factors calculated for the title compound are 0.8920, 0.9553, 0.9518 and 0.9452 for HF, B3LYP, B3PW91 and MPW1PW91 methods, respectively.
dc.identifier.endpage353
dc.identifier.issn1318-0207
dc.identifier.issn1580-3155
dc.identifier.issue2
dc.identifier.startpage341
dc.identifier.urihttps://hdl.handle.net/11480/5429
dc.identifier.volume54
dc.identifier.wosWOS:000247401200016
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.institutionauthor[0-Belirlenecek]
dc.language.isoen
dc.publisherSLOVENSKO KEMIJSKO DRUSTVO
dc.relation.ispartofACTA CHIMICA SLOVENICA
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectHF
dc.subjectDFT
dc.subjectFT
dc.subjectIR spectrum
dc.subjectquantum chemical calculations
dc.subjectfurans
dc.subjectsulfoxide
dc.titleAb initio studies on 5-bromo-10-oxa-3-Thiatricyclo[5.2.1.01,5]-dec-8-ene 3,3-dioxide
dc.typeArticle

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