Theoretical analysis of catalytic activity of transition metal complexes in symmetry forbidden reactions

The mechanism of the catalytic activity of transition metal complexes is discussed in terms of an effective Hamiltonian of a reactant-catalyst system. The potential energy surface has been constructed for the reaction of catalytic isomerization of quadricyclane to nonbornadiene. The properties of th...

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Bibliographic Details
Published inChemical physics Vol. 133; no. 1; pp. 77 - 87
Main Authors Tchougreeff, A.L., Misurkin, I.A.
Format Journal Article
LanguageEnglish
Published Amsterdam Elsevier B.V 01.05.1989
Elsevier
Subjects
Chemistry
Exact sciences and technology
General and physical chemistry
Theory of reactions, general kinetics. Catalysis. Nomenclature, chemical documentation, computer chemistry
Potential energy
Cobalt Complexes
Manganese Complexes
Isomerization
Theoretical study
Models
Transition metal Complexes
Catalyst activity
Hamiltonian
Catalyst
Surface energy
Metal Complexes
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Summary:The mechanism of the catalytic activity of transition metal complexes is discussed in terms of an effective Hamiltonian of a reactant-catalyst system. The potential energy surface has been constructed for the reaction of catalytic isomerization of quadricyclane to nonbornadiene. The properties of the catalyst are found to affect strongly the activation energy of the reaction.
ISSN:0301-0104
DOI:10.1016/0301-0104(89)80100-4