Gescheidt, Georg and Barbosa, F. and Daub, Jörg and Bindl, J. (1997) Application of quantum-chemical methods including density functional theory for the interpretation of isotropic hyperfine data. The example of azulenebenzoquinone. APPLIED MAGNETIC RESONANCE, 13 (3-4). pp. 405-413. ISSN 0937-9347, 1613-7507
Full text not available from this repository.Abstract
The radical anion of aceneazulenedione in which a benzoquinone is fused to an azulene moiety was generated by electrolysis and by reduction with the alkali metals in ethereal solvents. The hyperfine data could not be reproduced by standard Huckel calculations which usually give reliable predictions for the spin distribution in radical ions such as azulene quinones and a variety of extended pi systems. However, PPP and, preferably, ab initio geometry optimisations followed by single-point calculations of the Fermi contact interaction with density functional theory, led to a straightforward assignment of the hyperfine coupling constants.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | RADICAL-ANIONS; HARTREE-FOCK; ESR; SPECTRA; ENDOR; ACENAZULENEDIONES; STILBENE |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Organische Chemie > Alumni or Retired Professors > Prof. Dr. Jörg Daub |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 24 May 2023 08:19 |
| Last Modified: | 24 May 2023 08:19 |
| URI: | https://pred.uni-regensburg.de/id/eprint/51119 |
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