The transition states for the addition of singlet methylene to hydroxyethylene and acrolein have been determined by using the MINDO/3 method. It is found that the 'inward' approach of methylene to the unsubstituted carbon atom of the alkene is the most favourable one. The results obtained lead to the conclusions that the simultaneous use of reduced surfaces and of direct location is the best strategy to obtain the true transition state of a reaction.
|Journal||Journal of the Chemical Society, Perkin Transactions 2|
|Publication status||Published - 1 Dec 1985|