By means of the MINDO/3 method the polar 2 + 2 cycloaddition of hydroxyethylene to 1,1-dicyanoethylene and the dimerization of ethylene have been studied. For the polar reaction the transition state has dipolar character, while for the non-polar reaction it has a tricentric structure. The reaction mechanism and the importance of charge transfer are discussed.
|Journal||Journal of the Chemical Society, Perkin Transactions 2|
|Publication status||Published - 1 Dec 1982|