The diatropic σ ring currents of [π2s + π2s + π2s] pericyclic transition states

Literature Information

Publication Date 2003-02-20
DOI 10.1039/B212251K
Impact Factor 6.222
Authors

Leonardus W. Jenneskens, Patrick W. Fowler, Erich Steiner


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Abstract

Ab initio current-density maps for the (4n + 2)-electron transition states of two thermally allowed [π2s + π2s + π2s] trimerisations, of ethyne to benzene (1), and of ethene to cyclohexane (2), show that both support σ diatropic ring currents, dominated by four-electron σ → σ* virtual excitation of HOMO electrons.

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