Unimolecular rate constant and threshold energy for the HF elimination from chemically activated CF3CHFCF3.
Combination of CF(3)CHF and CF(3) radicals at room temperature generated chemically activated CF(3)CHFCF(3) 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 10(2) 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.
Department of Chemistry, University of North Carolina at Asheville, One University Heights, Asheville, North Carolina 28804-8511, USA.
Juliana R
JR
Duncan
Michael S
MS
Roach
Brooke Sibila
BS
Stiles
Bert E
BE
Holmes
D006845:Hydrocarbons, Fluorinated / Q000737:chemistry*; D007700:Kinetics; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D013816:Thermodynamics; D005466:Fluorocarbons
D006845:Hydrocarbons, Fluorinated; C094049:apaflurane; D005466:Fluorocarbons