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Andrei L. Tchougréeff, Andrei M. Tokmachev and Richard Dronskowski Resonance theory of catalytic action of transition-metal complexes: Isomerization of quadricyclane to norbornadiene catalyzed by metal porphyrins International Journal of Quantum Chemistry 113

Version of Record online: 6 FEB 2013 | DOI: 10.1002/qua.24386

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A Google search for “catalysis theory” returns rather dull entries such as “DFT application to specific cases of catalysis” rather than “theory of catalysis”. Here, instead, a general theory of catalysis of Woodward-Hoffmann restricted reactions by transition-metal complexes based on a) valence-bond ideas of chemical reactivity and b) entanglement of electronic states of reactants and catalyst described by c) an effective Hamiltonian for the reaction center, is provided. The novel approach is exemplified by the catalytic transformation of quadricyclane to norbornadiene.

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