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

详细信息    查看全文

• 作者：Juliana R. Duncan ; Michael S. Roach ; Brooke Sibila Stiles ; Bert E. Holmes
• 刊名：Journal of Physical Chemistry A
• 出版年：2010
• 出版时间：July 8, 2010
• 年：2010
• 卷：114
• 期：26
• 页码：6996-7002
• 全文大小：184K
• 年卷期：v.114,no.26(July 8, 2010)
• ISSN：1520-5215

文摘

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) × 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.