AN ABINITIO STUDY OF THE SERIES C2HNF6-N(N=0-6) - GEOMETRIES, TOTAL ENERGIES, AND C-C BOND-DISSOCIATION ENERGIES

Geometries for the molecules in the series C2HnF6-n (n = 0-6) have been optimized at the HF/6-31G* level. Total energies have been calculated with inclusion of electron correlation, up to the MP2/6-311G**//HF/6-31G* level. Similar calculations on the radicals produced by homolytic cleavage of the C-C bonds allowed calculation of bond dissociation energies, which are reported as D0(298 K). The bond dissociation energies exhibit three interesting trends, two of which may be rationalized in terms of electronegativity arguments.