The Molecular Structure and Vibrational Spectrum of 6-bromo-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene

Geometric 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 andmPW1PW91 methods in conjunction with the 6-31G(d,p) basis set. The calculated IRspectra are in a good agreement with the observed FT-IR spectrum. A general betterperfo...

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Bibliographic Details
Published inInternational journal of molecular sciences Vol. 8; no. 11; pp. 1064 - 1082
Main Authors Arslan, Hakan, Demircan, Aydın
Format Journal Article
LanguageEnglish
Published Basel MDPI AG 01.11.2007
Molecular Diversity Preservation International (MDPI)
Subjects
Ab initio calculations
Density functional calculations
Diels-Alder reactions
Fourier transforms
Full Research Paper
Intramolecular Cycloaddition
IR spectroscopy
Methods
Microwaves
Molecular structure
Turkey
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Summary:Geometric 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 andmPW1PW91 methods in conjunction with the 6-31G(d,p) basis set. The calculated IRspectra are in a good agreement with the observed FT-IR spectrum. A general betterperformance of B3LYP, B3PW91 and mPW1PW91 versus HF was quantitativelycharacterized by using PAVF 1.0 program. Optimal uniform scaling factors calculated forthe title compound are 0.8952, 0.9552, 0.9520 and 0.9456 for HF, B3LYP, B3PW91 andMPW1PW91 methods, respectively.
ISSN:1422-0067
1661-6596
1422-0067
DOI:10.3390/i8111064