期刊
CHEMISTRY-A EUROPEAN JOURNAL
卷 15, 期 28, 页码 6964-6972出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/chem.200900322
关键词
aromaticity; carbon; cluster compounds; density functional calculations; magnetic properties; ring currents
资金
- Royal Society/Wolfson Scheme
- EPSRC
- University of Sheffield
Double aromaticity of neutral, planar rings of carbon atoms is demonstrated through visualisation of the induced ring currents, mapped at the ipsocentric B3LYP/6-31G(d)//B3LYP/6-31G(d) level for species C(6) to C(30) with onset of delocalised current in the in-plane pi system at C(10)/C(11). Both in-plane and conventional out-of-plane pi systems have diatropic/paratropic current in accordance with the Huckel rule, with 4m+2 occupation of the out-of-plane pi system taking precedence, as predicted by simple nesting of Frost-Musulin diagrams. The current-density maps show characteristic double-doughnut and double-track topographies for out-of-plane and in-plane ring currents, respectively, both governed by a common framework of angular momentum rules.
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