The molecular structure and vibrational spectrum of 6-bromo-8-thia-1,4-epoxybicyclo[4.3.0] non-2-ene

Basit Öğe Kaydı
dc.authorid0000-0003-0046-9442
dc.contributor.authorArslan, Hakan
dc.contributor.authorDemircan, Aydm
dc.date.accessioned2019-08-01T13:38:39Z
dc.date.available2019-08-01T13:38:39Z
dc.date.issued2007
dc.departmentNiğde ÖHÜ
dc.description.abstractGeometric parameters and FT-IR spectrum of 6-bromo-8- thia-1,4-epoxybicyclo[ 4.3.0]non-2-ene were computed by the HF, B3LYP, B3PW91 and mPW1PW91 methods in conjunction with the 6-31G(d,p) basis set. The calculated IR spectra are in a good agreement with the observed FT-IR spectrum. A general better performance of B3LYP, B3PW91 and mPW1PW91 versus HF was quantitatively characterized by using PAVF 1.0 program. Optimal uniform scaling factors calculated for the title compound are 0.8952, 0.9552, 0.9520 and 0.9456 for HF, B3LYP, B3PW91 and MPW1PW91 methods, respectively.
dc.identifier.doi10.3390/i8111064
dc.identifier.endpage1082
dc.identifier.issn1422-0067
dc.identifier.issue11
dc.identifier.scopus2-s2.0-36849095555
dc.identifier.scopusqualityQ1
dc.identifier.startpage1064
dc.identifier.urihttps://dx.doi.org/10.3390/i8111064
dc.identifier.urihttps://hdl.handle.net/11480/5341
dc.identifier.volume8
dc.identifier.wosWOS:000251238700001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthor[0-Belirlenecek]
dc.language.isoen
dc.publisherMDPI AG
dc.relation.ispartofINTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectdiels-alder reactions
dc.subjectintramolecular cycloaddition
dc.subjectab initio calculations
dc.subjectdensity functional calculations
dc.subjectIR spectroscopy
dc.titleThe molecular structure and vibrational spectrum of 6-bromo-8-thia-1,4-epoxybicyclo[4.3.0] non-2-ene
dc.typeArticle

Dosyalar

Koleksiyon

WoS İndeksli Yayınlar Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu