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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

1,*  and 2
Received: 6 September 2007 / Revised: 15 September 2007 / Accepted: 19 September 2007 / Published: 29 October 2007
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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 Diels-Alder reactions; Intramolecular Cycloaddition; Ab initio calculations; Density functional calculations; IR spectroscopy
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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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.

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