Int. J. Mol. Sci. 2007, 8(11), 1064-1082; doi:10.3390/i8111064
Article

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

Hakan Arslan 1,* email and Aydın Demircan 2 email
1 Department of Chemistry, Faculty of Arts and Science, Mersin University, 33343-Mersin, Turkey 2 Department of Chemistry, Faculty of Arts and Science, Niğde University, 51100-Niğde, Turkey
* Author to whom correspondence should be addressed.
Received: 6 September 2007; in revised form: 15 September 2007 / Accepted: 19 September 2007 / Published: 29 October 2007
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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Abstract: 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.
Keywords: Diels-Alder reactions; Intramolecular Cycloaddition; Ab initio calculations; Density functional calculations; IR spectroscopy

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MDPI and ACS Style

Arslan, H.; Demircan, A. The Molecular Structure and Vibrational Spectrum of 6-bromo-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene. Int. J. Mol. Sci. 2007, 8, 1064-1082.

AMA Style

Arslan H, Demircan A. The Molecular Structure and Vibrational Spectrum of 6-bromo-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene. International Journal of Molecular Sciences. 2007; 8(11):1064-1082.

Chicago/Turabian Style

Arslan, Hakan; Demircan, Aydın. 2007. "The Molecular Structure and Vibrational Spectrum of 6-bromo-8-thia-1,4-epoxybicyclo[4.3.0]non-2-ene." Int. J. Mol. Sci. 8, no. 11: 1064-1082.

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