Relative Weights of σ and π Ring Currents in a Few Simple Monocycles

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• 作者：Guglielmo Monaco ; Riccardo Zanasi ; Stefano Pelloni ; Paolo Lazzeretti
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2010
• 出版时间：November 9, 2010
• 年：2010
• 卷：6
• 期：11
• 页码：3343-3351
• 全文大小：444K
• 年卷期：v.6,no.11(November 9, 2010)
• ISSN：1549-9626

文摘

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 Al₄²⁻ 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.