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Jahn-Teller Effect in Circulenes: X-ray Diffraction Study of Coronene and Corannulene Radical Anions
Ist Teil von
Chemistry : a European journal, 2012-12, Vol.18 (49), p.15753-15760
Ort / Verlag
Weinheim: WILEY-VCH Verlag
Erscheinungsjahr
2012
Link zum Volltext
Quelle
Wiley Online Library - AutoHoldings Journals
Beschreibungen/Notizen
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.
Jahn–Teller distortions in nonplanar corannulene and planar coronene were detected in the solid state using single‐crystal X‐ray diffraction data. Cs and D2h symmetrical distortions fit the experimental data for C20H10.− and C24H12.−, respectively. The experimental data were supported by density functional theory calculations and continuous symmetry measure analysis.