Ab initio calculations on electron-transfer catalysis by metal ions

Clark T (1996)


Publication Status: Published

Publication Type: Authored book

Publication year: 1996

Journal

Publisher: Springer Verlag Kg

Series: Topics in Current Chemistry, Vol. 77 Electron Transfer II

City/Town: Heidelberg

Book Volume: 177

Pages Range: 1-24

DOI: 10.1007/3-540-60110-4_1

Abstract

The use of ab initio molecular orbital theory to treat electron-transfer catalysis by metal ions and closely related subjects is described. The theoretical principles involved in ''hole-catalysis'' (acceleration of a reaction by one-electron oxidation) are first examined using the norbornadiene/quadricyclane radical cation rearrangement as an example. The theoretical techniques necessary to obtain reliable results for radical and radical ion systems are also discussed. Examples of calculational studies on hole-catalyzed cycloadditions, sigmatropic rearrangements and electrocyclic reactions are given. The basic principles governing the energetics of electron-transfer between metal ions and organic substrates are described. Finally, calculational examples of electron-transfer catalysis by metal ions are treated. The examples include 1,3-hydrogen shifts, cyclopropane ring-opening, ethylene dimerization, C-C bond activation, and cycloalkane and oxirane ring-opening.

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How to cite

APA:

Clark, T. (1996). Ab initio calculations on electron-transfer catalysis by metal ions. Heidelberg: Springer Verlag Kg.

MLA:

Clark, Timothy. Ab initio calculations on electron-transfer catalysis by metal ions. Heidelberg: Springer Verlag Kg, 1996.

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