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

Author(s): Hakan Arslan | Aydın Demircan

Journal: International Journal of Molecular Sciences
ISSN 1422-0067

Volume: 8;
Issue: 11;
Start page: 1064;
Date: 2007;
Original page

Keywords: Diels-Alder reactions | Intramolecular Cycloaddition | Ab initio calculations | Density functional calculations | IR spectroscopy

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.

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