ISSN:
0894-3230
Keywords:
pseudo-Jahn-Teller effect
;
non-benzenoid phanes
;
semi-empirical MO calculations
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Physics
Notes:
---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 D2h to C2h and D2, 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. © 1997 by John Wiley & Sons, Ltd.
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
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