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Evidence from current-density mapping for σ-delocalisation in the aromatic hexaiodobenzene cation |
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| Authors: | Remco WA Havenith Stijn Fias |
| Institution: | a Electronic Structure of Materials, Institute for Molecules and Materials, Radboud University of Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, The Netherlands b Department of Chemistry, University of Sheffield, Sheffield, S3 7HF, UK c Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S3), 9000 Ghent, Belgium |
| Abstract: | Calculation of high σ-delocalisation in the iodine periphery of the hexaiodobenzene cation, accompanied by a four-electron through-space σ ring current, provides direct computational evidence for the attribution to this ion of σ-aromaticity co-existing with the conventional π-aromaticity that it shares with its neutral parent. |
| Keywords: | Aromaticity σ-Aromaticity Ring current Multi-centre index Hexaiodobenzene |
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