By means of the MINDO/3 method, some 2+2 cycloaddition reactions between monosubstituted ethylenes have been studied. The hydroxy and formyl groups have been chosen as substituents. Some reactions proceed via a one-step mechanism whose transition state presents a tricentric structure. In other reactions a stable intermediate with high charge transfer appears. Alternative mechanisms and regio- and stereoselectivity effects are analysed in view of the obtained results. © 1984.
|Journal||Journal of Molecular Structure: THEOCHEM|
|Publication status||Published - 1 Jan 1984|