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Jahn-Teller effect in circulenes: X-ray diffraction study of coronene and corannulene radical anions.

Authors
  • Filatov, Alexander S
  • Sumner, Natalie J
  • Spisak, Sarah N
  • Zabula, Alexander V
  • Rogachev, Andrey Yu
  • Petrukhina, Marina A
Type
Published Article
Journal
Chemistry - A European Journal
Publisher
Wiley (John Wiley & Sons)
Publication Date
Dec 03, 2012
Volume
18
Issue
49
Pages
15753–15760
Identifiers
DOI: 10.1002/chem.201202026
PMID: 23070781
Source
Medline
License
Unknown

Abstract

Single-crystal X-ray diffraction studies of two polyaromatic radical anions crystallized as sodium salts, namely [Na(DME)(3) ](+)[C(20) H(10)(-)] (1) and [Na(DME)(3)](+)[C(24)H(12)(-)] (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 C(s) and D(2h) symmetrical distortions are found to fit the experimental data for C(20)H(10)(·-) and C(24)H(12)(·-), 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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