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THE THEORY OF CATALYTIC ACTIVITY OF TRANSITION-METAL COMPLEXES EXEMPLIFIED BY THE ISOMERIZATION OF QUADRICYCLENE TO NORBORNADIENE

Abstract

Understanding the nature of the catalytic activity of transition metal complexes represents an important problem in contemporary quantum chemistry. In this paper the authors offer some general principles relating to a theoretical investigation of the mechanism of catalytic activity of transition metal complexes. The isomerization reaction of quadricyclane (I) to give norbornadiene (II) is presented as the model problem, both to outline the theory and to illustrate the method used to study the catalytic activity of transition metals. Theoretical analysis revealed that the maximum on the potential energy surface corresponding to the ground singlet term of the reagents (R-term) along the reaction pathway I ..-->.. II is located beneath the minima corresponding to the excited R-terms; this is characteristic of this type of reaction. The presence of a metal (M) from a metal complex results in a mixing of the excited R-terms with the ground term and a corresponding decrease in the energy of activation. The efficiency of this mixing is determined by the resonance interaction between R and M and can be quantitatively expressed as the catalytic activity of a specific metal complex in a specific reac
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