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Reaction of OH radical with mono-, di-, and trichloroacetaldehyde: an ab initio study

✍ Scribed by Asit K. Chandra; Tadafumi Uchimaru

Publisher
John Wiley and Sons
Year
2001
Tongue
English
Weight
190 KB
Volume
22
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

The hydrogen abstraction reactions between chlorine‐substituted acetaldehydes and OH radicals have been investigated by using ab initio molecular orbital theory. Equilibrium geometries and transition‐state structures have been optimized at the (U)MP2/6‐311G(d,p) level. Activation barriers and heats of reaction for different reaction channels have been estimated from the single‐point calculations at the (U)MP2/6‐311G(2df,2p) level. Three, two, and one hydrogen abstraction channel have been found for the mono‐, di‐, and trichloroacetaldehyde, respectively. At a higher temperature region, hydrogen abstraction from the formyl group is found to be the major reaction channel for all the three chloroacetaldehydes. The effect of halogen substitution on reactivity toward hydrogen abstraction has been discussed. © 2001 John Wiley & Sons, Inc. J Comput Chem 22: 1509–1521, 2001

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