The FC(O)OF torsional potential: thermochemistry and kinetics

The torsional potential of FC(O)OF(fluoroformyl hypofluorite) is analyzed with the Gaussian-2 (G2), quadratic complete basis set (CBSQ) and the DFT-B3LYP/CBSB7 CBS-Q (CBS-QB3) method. While the MP2/6-311G(d) method predicted the most accurate (within 0.01 kcal/mol error) cis to trans heat of reaction, the CBS-QB3 yielded the most accurate forward activation barrier (within 1.3 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. q 2003 Published by Elsevier B.V.