| Autor: |
J. J. C. Mulder, A. W. Zwaard, Albert M. Brouwer |
| Přispěvatelé: |
HIMS (FNWI) |
| Rok vydání: |
1982 |
| Předmět: |
|
| Zdroj: |
Recueil des travaux chimiques des Pays-Bas = Journal of the Royal Netherlands Chemical Society, 101, 137-141. Royal Netherlands Chemical Society |
| ISSN: |
0165-0513 |
| DOI: |
10.1002/recl.19821010402 |
| Popis: |
Semi-empirical calculations (mostly MINDO/3) have been performed on singlet C7H7−. A preference for planar structures is evident from the calculations. Two different structures (an allylic structure and a pentadienylic structure, respectively) are found as absolute minima on the potential surface. They were found to be second-order Jahn-Teller deformations of the highly symmetrical (D7h) structure, the energy lowering on these distortions being about 9 kcal/mole. A first-order Jahn-Teller effect was found to be negligible. The related C5H5+ system is considered briefly for comparison. |
| Databáze: |
OpenAIRE |
| Externí odkaz: |
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