The intermediate in the 2 + 2 cycloaddition of hydroxyethylene and acrolein has been theoretically analyzed by means of the semiempirical MINDO/3 method and the self-consistent-field and 3 × 3 configuration interaction techniques by using an ab initio STO-3G basis set. Employing several criteria, it has been found that the intermediate exhibits a large amount of diradical character. © 1987.
|Journal||Journal of Molecular Structure: THEOCHEM|
|Publication status||Published - 1 Jan 1987|