Stone-Wales Rearrangement as the Double Olefin-Carbene 1,2-CC Bond Shift. Denied Role of Triplet Biradicals

Eiji [Obar]sawa Department of Knowledge-Based Information Engineering, Toyohashi University of Technology Tempaku-cho, Toyohashi, 441, Aichi-ken, Japan E-mail: [email protected]

Zdenek Slanina Department of Knowledge-Based Information Engineering, Toyohashi University of Technology Tempaku-cho, Toyohashi, 441, Aichi-ken, Japan E-mail: [email protected]

Kazuhiko Honda Department of Knowledge-Based Information Engineering, Toyohashi University of Technology Tempaku-cho, Toyohashi, 441, Aichi-ken, Japan E-mail: [email protected]

Xiang Zhao Department of Knowledge-Based Information Engineering, Toyohashi University of Technology Tempaku-cho, Toyohashi, 441, Aichi-ken, Japan E-mail: [email protected]

Abstract

Stone-Wales rearrangement may be considered to consist of two contiguous steps of olefin-carbene 1,2-C-C bond shift. Computational study on this mechanism led to high activation energies comparable to the bond dissociation energies of C-C bonds in fullerenes and their precursors. the possibility of passing through triplet transition state is denied on computational grounds.

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Stone-Wales Rearrangement as the Double Olefin-Carbene 1,2-CC Bond Shift. Denied Role of Triplet Biradicals

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Stone-Wales Rearrangement as the Double Olefin-Carbene 1,2-CC Bond Shift. Denied Role of Triplet Biradicals

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