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Publication Citation: Sigma Stellation: A Design Strategy for Electron Boxes

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Author(s): Karl K. Irikura;
Title: Sigma Stellation: A Design Strategy for Electron Boxes
Published: January 10, 2008
Abstract: The carbon-fluorine antibonding (sigma*) orbitals in a fluorocarbon cage are directed toward a central, common point. If the cage is not too large or too small, the sigma* orbitals will overlap at that point. An added electron can occupy the resulting molecular orbital. This concept is supported by electronic structure calculations of all the fluorinated derivatives of tetrahedrane, cyclopropane, and cubane, and of some other fluorinated cage and ring compounds. Perfluorododecahedrane (C20F20) is predicted to have an electron affinity of about 3.4 eV, which is equal to that of the fluorine atom. A few speculative extensions and applications are suggested.
Citation: Journal of the American Chemical Society
Volume: 112
Issue: 5
Pages: pp. 983 - 988
Keywords: electron affinity,electron capture,fluorocarbon,molecular orbital,radical anion
Research Areas: