首页 | 本学科首页   官方微博 | 高级检索  
     


Kinetics of hydrogen abstraction reaction between trifluoromethyl formate and OH radical: A theoretical investigation
Authors:Asit K. Chandra  Shingo Urata  Tadafumi Uchimaru  Masaaki Sugie  Akira Sekiya
Abstract:Kinetics and mechanism of the hydrogen abstraction reaction between trifluoromethyl formate, CF3OCHO, and OH radical have been investigated by using ab initio molecular orbital theory up to G2(MP2) level. The hydrogen abstraction rate constant has been calculated for the first time over a temperature range of 250–450 K by using standard transition state theory including the tunneling correction. Arrhenius parameters of the reaction have been estimated from the temperature dependence of the calculated rate constant. The calculated value for the rate constant (2.0 × 10?14 cm3 molecule?1 s?1) at 298 K is found to be in very good agreement with the recent experimental results. © 2002 Wiley Periodicals, Inc. Int J Chem Kinet 34: 500–507, 2002
Keywords:
设为首页 | 免责声明 | 关于勤云 | 加入收藏

Copyright©北京勤云科技发展有限公司  京ICP备09084417号