Abstract
Based on ab initio calculated results, a new mechanism is proposed that intramolecular hydrogen atom transfer may occur during the photodissociation of o-chlorotoluene at 266 nm. This mechanism is different from the general suggestion, i.e. (1) o-chlorotoluene (S 1)→ o-chlorotoluene (T 1)→Cl+ o-tolyl→benzyl+Cl. Our suggestion is (2) o-chlorotoluene (S 1)→ o-chlorotoluene (T 1, S 0)→5-methylene-6-chloro-1,3-cyclohexadiene(MCC) (S 0)→benzyl+Cl. Our results show that the energy barrier of the rearrangement from o-tolyl to benzyl in path (1) is too high to be overcome, but the intramolecular H atom transfer of o-chlorotoluene in path (2) may be more reasonable.
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