| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5417146 | Journal of Molecular Structure: THEOCHEM | 2009 | 4 Pages |
Abstract
Pseudo Jahn-Teller effects of triphenylene dianion were discussed by molecular orbital method. While the triplet ground state preferred a D3h geometry, singlet states were subject to symmetry lowering to have C2v geometries. The resultant geometries were rationalized to amplitude patterns of the degenerate frontier orbitals.
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Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
M. Hatanaka,