Structure and vibrational spectra of tert-butyl N-(2-bromcicyclohex-2-enyl)-N-(2-furylmethyl)carbamate

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dc.authoridArslan, Hakan/0000-0003-0046-9442
dc.contributor.authorArslan, Hakan
dc.contributor.authorDemircan, Aydin
dc.date.accessioned2024-11-07T13:32:03Z
dc.date.available2024-11-07T13:32:03Z
dc.date.issued2007
dc.departmentNiğde Ömer Halisdemir Üniversitesi
dc.description.abstractThe molecular structure, conformational stability, and vibrational frequencies of tert-butyl N-(2-bromocyclohex-2-enyl)-N-(2-furylmethyl)carbamate (TBBFC) were investigated by utilizing the Hartree-Fock(HF) and density functional theory (DFT) ab initio calculations with 6-31G* and 6-31G * * basis sets. The optimized bond length and angle values obtained by HF method showed the best agreement with the experimental values. Comparison of the observed and calculated fundamental vibrational frequencies indicated that B3LYP was superior to the scaled HF approach for molecular problems. Optimal uniform scaling factors calculated for the title compound are 0.899/0.904, 0.958/0.961, and 0.988/0.989 for HF, B3LYP, and BLYP (6-31G */6-.31G* *), respectively.
dc.identifier.doi10.1016/S1872-1508(07)60082-5
dc.identifier.endpage1690
dc.identifier.issn1000-6818
dc.identifier.issue11
dc.identifier.scopus2-s2.0-36048978461
dc.identifier.scopusqualityQ1
dc.identifier.startpage1683
dc.identifier.urihttps://doi.org/10.1016/S1872-1508(07)60082-5
dc.identifier.urihttps://hdl.handle.net/11480/15187
dc.identifier.volume23
dc.identifier.wosWOS:000251097700006
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPeking Univ Press
dc.relation.ispartofActa Physico-Chimica Sinica
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241106
dc.subjectDFF
dc.subjectHF
dc.subjectvibrational frequency
dc.subjectmolecular calculation
dc.subjectfuran
dc.subjectcycloaddition
dc.titleStructure and vibrational spectra of tert-butyl N-(2-bromcicyclohex-2-enyl)-N-(2-furylmethyl)carbamate
dc.typeArticle

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