BOND DISTORTIONS IN THE RADICAL IONS OF SOME DOUBLE-LAYER NON-BENZENOID PHANES
✍ Scribed by Masahiro Kataoka
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 132 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0894-3230
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✦ Synopsis
The C-C bond distortions in the radical cations and anions of double-layer heptalenophane, cyclopent[cd]azulenophane, cyclopenta[ef]heptalenophane, dicyclohepta[cd, gh]pentalenophane and dicyclopenta[ef, kl]heptalenophane are examined by use of the symmetry rule and the semiempirical Pariser-Parr-Pople-type SCF MO method. It is predicted that the radical cation and anion of heptalenophane should suffer in-phase and out-of-phase bond alternations, the molecular symmetry being reduced from D 2h to C 2h and D 2 , respectively. In contrast, the other radical ions are expected not to undergo any bond distortions, retaining the full molecular symmetry group. This difference is explained in terms of pseudo Jahn-Teller effect.