Reactions of CF3CH2I+O(3P): competing mechanisms of HF elimination.
Ab initio density functional and molecular orbital calculations provide singlet and triplet electronic potential energy surfaces for the reactions of CF3CH2I+O(3P) leading to OI and HF eliminations, reactions which have been the subject of recent experimental studies. A barrier to OI formation occurs on the triplet potential energy surface; there is no reverse barrier to OI formation on the singlet pathway. Findings suggest that two competing pathways may form HF. One is an addition-insertion-elimination process involving insertion of O into the C-I bond. The alternate path involves OI elimination, addition of an O atom to CF3CH2, and subsequent HF elimination. The computed reactant pathways and energetics are discussed in relation to recent experiments.
Stevens
Jonathan E
JE
Department of Chemistry and Biochemistry, University of Detroit Mercy, Detroit, Michigan 48221, USA.
Davis
Lauren W
LW
Mertes
Cynthia D
CD