A THEORETICAL-STUDY OF THE ABSTRACTION REACTIONS OF HYDROXYL RADICALSWITH HALOGENATED ALDEHYDES

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.