Unimolecular rate constant and threshold energy for the HF elimination from chemically activated CF3CHFCF3

Article abstract of DOI:10.1021/jp100195e

Combination of CF₃CHF and CF₃ radicals at room temperature generated chemically activated CF₃CHFCF₃ molecules with 95 ± 3 kcal/mol of internal energy that decompose by loss of HF, initially attached to adjacent carbons, with an experimental unimolecular rate constant of (4.5 ± 1.1) x 10² s^-1. Density functional theory was used to model the unimolecular rate constant for HF elimination, k_HF, to determine a threshold energy of 75 ± 2 kcal/mol.