| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 9770347 | Journal of Molecular Structure | 2005 | 7 Pages |
Abstract
The torsional potential of FC(O)OF(fluoroformyl hypofluorite) is analyzed with the Gaussian-2 (G2), quadratic complete basis set (CBS-Q) and the DFT-B3LYP/CBSB7 CBS-Q (CBS-QB3) method. While the MP2/6-311G(d) method predicted the most accurate (within 0.01Â kcal/mol error) cis to trans heat of reaction, the CBS-QB3 yielded the most accurate forward activation barrier (within 1.3Â kcal/mol error). Conventional transition state theory (CTST) kinetics calculations are presented for the analysis of the cis-trans barrier. Various FC(O)OF dissociation pathways are calculated, and the results discussed.
Keywords
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Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Z.Y. Zhou, A.F. Jalbout, A. Galano, M. Solimannejad, H. Abou-Rachid,