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Kinetics of hydrogen abstraction reaction between trifluoromethyl formate and OH radical: A theoretical investigation

✍ Scribed by Asit K. Chandra; Shingo Urata; Tadafumi Uchimaru; Masaaki Sugie; Akira Sekiya

Publisher: John Wiley and Sons
Year: 2002
Tongue: English
Weight: 216 KB
Volume: 34
Category: Article
ISSN: 0538-8066
DOI: 10.1002/kin.10077

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✦ Synopsis

Abstract

Kinetics and mechanism of the hydrogen abstraction reaction between trifluoromethyl formate, CF~3~OCHO, 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^ cm^3^ 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

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