Clark T (1996)
Publication Status: Published
Publication Type: Authored book
Publication year: 1996
Publisher: Springer Verlag Kg
Series: Topics in Current Chemistry, Vol. 77 Electron Transfer II
City/Town: Heidelberg
Book Volume: 177
Pages Range: 1-24
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.
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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