Mt. Rayez et al., A THEORETICAL-STUDY OF THE ABSTRACTION REACTIONS OF HYDROXYL RADICALSWITH HALOGENATED ALDEHYDES, Chemical physics letters, 223(5-6), 1994, pp. 452-458
The semi-empirical quantum mechanical molecular orbital method PM3 has
been used to investigate the nature of the transition states for the
reactions of hydroxyl radicals with halogenated aldehydes. For each re
action, the geometric and electronic structures of the transition stat
e corresponding to the abstraction of the aldehydic hydrogen atom were
determined. The results indicate that the transition states are react
ant-like and, from the calculation of electronic charge distributions,
it can be concluded that changes in the reactivity along the series a
re mainly due to inductive effects in the transition states.