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Relative Weights of σ and π Ring Currents in a Few Simple Monocycles
Guglielmo Monaco1, Riccardo Zanasi1, Stefano Pelloni1
1Dipartimento di Chimica, Università degli Studi di Salerno, via Ponte don Melillo, 84084 Fisciano (SA), Italy, and Dipartimento di Chimica, Università degli Studi di Modena e Reggio Emilia, via G. Campi 183, 41100 Modena, Italy.
Abstract:
By partitioning the bond current strength (current susceptibility) into plane symmetric and plane antisymmetric contributions, it is shown that 91% of the diatropic ring current of benzene is transported by the π electrons and the remaining non-negligible 9% is sustained by the σ electrons. In planar cyclooctatetraene 94% (6%) of the paratropic ring current is transported by the π (σ) electrons. In cyclopropane 95% (5%) of the diatropic ring current is transported by the σ (π-like) electrons. The 85% fraction of the diatropic ring current of Al4(2-) is transported by the σ valence electrons and 15% by the π valence electrons. In the nonaromatic borazine system the nitrogen-centered π electron circulations are surrounded by a weak diatropic "ring current" 6.5 times smaller than that of benzene.
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