Add time:09/30/2019 Source:sciencedirect.com
The cyclopropane ring fission reaction of Dicyclopropyl ketone (cas 1121-37-5) and the Norrish type II reaction of cyclopropyl 2,2-dimethyl cyclopropyl ketone have been studied using the AM1 semiempirical molecular orbital method. Both reactions proceed from the first excited singlet 1(n→ π∗) states and the potential energy surfaces corresponding to these states have been calculated. The nature and structures of the transition states and the 1:3 and 1:4 biradicals involved in both the reactions have been studied. The reasons for the excited state and mechanistic selectivity have been investigated.
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