Counter‐Rotating Spin‐Polarised Ring Currents in Odd‐Electron Carbocycles |
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Authors: | Dr Alessandro Soncini Prof Patrick W Fowler |
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Institution: | 1. School of Chemistry, University of Melbourne, Melbourne, VIC 3010 (Australia), Fax: (+61)?3‐9347‐5180;2. Department of Chemistry, University of Sheffield, Sheffield S3 7HF (United Kingdom) |
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Abstract: | We propose a molecular‐orbital model to explain how majority and minority spins in odd‐π‐electron carbocycles sustain counter‐rotating magnetic‐field‐induced ring currents. The model is based on the ipsocentric approach to magnetic response, in which ring currents are dominated by frontier‐orbital contributions obeying angular‐momentum selection rules. Coupled unrestricted Hartree–Fock ab initio calculations of the ring‐current responses for singly charged benzene and planarised cyclo‐octatetraene ions confirm the predictions of the qualitative model, and are consistent with correlated MP2 spin‐polarised current calculations. |
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Keywords: | annulenes aromaticity magnetic response open‐shell ionic carbocycles radicals ring current |
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