Nature of ambivalence effects in chemical reactivity

Within the framework of different approaches (analysis of diabatic potential energy surfaces and analysis of orbital interactions for systems consisting of an attacking reagent and a substrate, chemical applications of density functional theory), the nature and effects of ambivalence in chemical reactivity have been interpreted. In terms of the concepts of dynamic and immanent ambivalence, the interrelations between reactivity, electronic spectra, and electrochemical characteristics of molecules are discussed briefly.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 26, No. 4, pp. 413–421, July–August, 1990.