Jahn–Teller Effect in Circulenes: X‐ray Diffraction Study of Coronene and Corannulene Radical Anions |
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| Authors: | Dr. Alexander S. Filatov Natalie J. Sumner Sarah N. Spisak Dr. Alexander V. Zabula Andrey Yu. Rogachev Prof. Marina A. Petrukhina |
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| Affiliation: | 1. Department of Chemistry, University at Albany, State University of New York, Albany, New York 12222 (USA), Fax: (+1)?518‐442‐3462;2. Baker Laboratory, Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853 (USA) |
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| Abstract: | Single‐crystal X‐ray diffraction studies of two polyaromatic radical anions crystallized as sodium salts, namely [Na(DME)3]+[C20H10?] ( 1 ) and [Na(DME)3]+[C24H12?] ( 2 ) are reported. This allowed the first structural evaluation of Jahn–Teller (JT) effects for monoreduced circulenes and a comparison between bowl‐shaped corannulene and planar coronene. The Cs and D2h symmetrical distortions are found to fit the experimental data for C20H10.? and C24H12.?, respectively. The continuous symmetry measure (CSM) analysis was carried out to provide a quantitative measure of the JT distortions in 1 and 2 . In addition, the X‐ray crystallographic results were fully supported by DFT calculations. |
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| Keywords: | alkali metals corannulene coronene Jahn– Teller distortion X‐ray diffraction |
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