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The diatropic sigma ring currents of [pi2s + pi2s + pi2s] pericyclic transition states
Remco W A Havenith1, Leonardus W Jenneskens, Patrick W Fowler
1School of Chemistry, University of Exeter, Stocker Road, Exeter, UK EX4 4QD.
Chemical Communications (Cambridge, England)
|April 22, 2003
Abstract:
Ab initio current-density maps for the (4n + 2)-electron transition states of two thermally allowed [pi2s + pi2s + pi2s] trimerisations, of ethyne to benzene (1), and of ethene to cyclohexane (2), show that both support sigma diatropic ring currents, dominated by four-electron sigma --> sigma* virtual excitation of HOMO electrons.