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Ab initio study on the structures of fluorinated formates and hydrogen abstraction reaction with OH radical

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

Publisher: John Wiley and Sons
Year: 2003
Tongue: English
Weight: 498 KB
Volume: 24
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.10180

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✦ Synopsis

Abstract

The conformational potential energy surfaces for mono‐ and difluoromethyl formate have been determined by using a modified G2(MP2) level of calculations. The structures and vibrational frequencies for the conformers of mono‐ and difluoromethyl formate have been reported. The hydrogen abstraction reaction channels between these two formates and OH radicals have been studied at the same level of theory. Using the standard transition state theory and taking into account the effect of tunneling across the reaction barrier, we have estimated the rate constant for hydrogen abstraction by OH radical. The effect of successive fluorine substitution for methyl hydrogen on the conformational stability and on the hydrogen abstraction rate has been analyzed. © 2003 Wiley Periodicals, Inc. J Comput Chem 24: 396–407, 2003

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