Eine CNDO/2-INDO-Studie zum Mechanismus der thermischen Dimerisierung von Dimethylketen / A CN DO/2-IN DO-Study of the Mechanism of the Thermal Dimerization of Dimethylketene

Abstract

The thermal dimerization of dimethylketene leads to a cyclobutane-1,3-dione. The [π2S + π2S]- and [π2S + π2a] -reaction routes are examined by CNDO/2- and INDO-calculations. It is shown that the latter is lower in activation energy. The structure of a possible transition state in a nonconcerted mechanism is discussed. Viewpoints like the [π2a + π2a]-way, the biradical mechanism, and the formation of 1,2-diones are considered