Topological Hückel–London–Pople–McWeeny Ring Currents and Bond Currents in altan-Corannulene and altan-Coronene

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• 作者：Timothy K. Dickens ; Roger B. Mallion
• 刊名：Journal of Physical Chemistry A
• 出版年：2014
• 出版时间：February 6, 2014
• 年：2014
• 卷：118
• 期：5
• 页码：933-939
• 全文大小：422K
• ISSN：1520-5215

文摘

The H眉ckel鈥揕ondon鈥揚ople鈥揗cWeeny (topological) approach for calculating 蟺-electron ring currents and bond currents in conjugated systems is applied to the structures altan-corannulene and altan-coronene, recently designed by Monaco and Zanasi. These authors applied the ab initio ipso-centric formalism to calculate 蟺-electron current-density maps and individual bond current intensities in these structures. In a parallel investigation the key findings of Monaco and Zanasi鈥檚 ab initio study are here qualitatively confirmed by this much more rudimentary topological assessment: namely, that, in their three layers, the two structures altan-corannulene and altan-coronene reveal patterns of contra-rotating paramagnetic/diamagnetic/paramagnetic 蟺-electron circulations in their innermost, middle, and outer cycles, respectively.