Unimolecular Rate Constant and Threshold Energy for the HF Elimination from Chemically Activated CF3CHFCF3

被引：6

作者：

Duncan, Juliana R. ^{[1
]}

Roach, Michael S. ^{[1
]}

Stiles, Brooke Sibila ^{[1
]}

Holmes, Bert E. ^{[1
]}

机构：

[1] Univ N Carolina, Dept Chem, Asheville, NC 28804 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2010年 / 114卷 / 26期

基金：

美国国家科学基金会;

关键词：

DENSITY-FUNCTIONAL THEORY; AB-INITIO CALCULATIONS; SHOCK-TUBE PYROLYSES; COLLISIONAL DEACTIVATION; 2-H HEPTAFLUOROPROPANE; THERMAL-DECOMPOSITION; HYDROFLUOROCARBONS; MIXTURES; RADICALS; ATOMS;

D O I：

10.1021/jp100195e

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

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 10(2) s(-1). Density functional theory was used to model the unimolecular rate constant for HF elimination, km:, to determine a threshold energy of 75 +/- 2 kcal/mol.

引用

页码：6996 / 7002

页数：7

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