Deflected spin transmission from radical substituent to Corannulene’s curved surface: Density functional theory calculations |
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| Institution: | 1. Department of Chemistry, Graduate School of Science, Osaka University, Toyonaka, Osaka 560-0043, Japan;2. Departments of Chemistry and Materials Science, Graduate School of Science, Osaka City University, Sumiyoshi-ku, Osaka 558-8585, Japan;3. PRESTO, Japan Science and Technology Agency, Honcho, Kawaguchi, Saitama 332-0012, Japan;1. University of Belgrade, Institute for Chemistry, Technology and Metallurgy, Belgrade, Serbia;2. University of Belgrade, Vinca Institute of Nuclear Sciences, P.O. Box 522, Belgrade, Serbia;3. University of Belgrade, Faculty of Technology and Metallurgy, Belgrade, Serbia;1. Eindhoven University of Technology, Laboratory of Materials and Interface Chemistry, Department of Chemical Engineering and Chemistry, P.O. Box 513, 5600 MB, Eindhoven, The Netherlands;2. Dutch Polymer Institute (DPI), P.O. Box 902, 5600 AX, Eindhoven, The Netherlands;1. Department of Chemistry, Faculty of Natural Sciences, University of SS Cyril and Methodius, 91701 Trnava, Slovakia;2. Department of Physical Chemistry, FCHPT, Slovak University of Technology, 81237 Bratislava, Slovakia;3. Department of Chemical Theory of Drugs, Faculty of Pharmacy, Comenius University, Bratislava, Slovakia;1. Department of Chemistry and Chemical Engineering, Royal Military College of Canada, PO Box 17000, Station Forces, Kingston, Ontario K7K 7B4, Canada;2. Department of Chemistry, University of Ottawa, 10 Maria Curie, Ottawa, Ontario K1N 6N5, Canada |
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| Abstract: | Stable neutral radicals with spherical or curved-surface π-spin networks have drawn much attention in fullerene chemistry and molecule-based magnetism, because their intermolecular magnetic interactions are intrinsically three dimensional. Based on our previous experimental study on an oxoverdazyl radical directly conjugated with corannulene, we have carried out density functional theory calculations for a series of neutral organic π-radicals conjugated with this bowl-shaped hydrocarbon. The unpaired electron spin is delocalized from the radical substituent into the corannulene moiety, showing an uneven spin distribution with spin-rich and spin-poor regions on the curved surface of corannulene. The origin of the characteristic spin distributions was discussed on the basis of a comparison between the spin density distribution of corannulenoxyl having the curved surface structure with that of coronenoxyl bearing a flat surface structure. The magnitude of spin delocalization into the corannulene moiety significantly varies, depending on the radical employed. |
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