| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5394509 | Computational and Theoretical Chemistry | 2012 | 6 Pages |
Abstract
⺠The structure of oligopyrrole dications is predicted at the density functional theory level. ⺠Dications n-Py2+ (n < 7) display bipolaron formation spanning the length of 3-4 monomers. ⺠Singlet ground states of n-Py+2 (6 < n < 16) display a polaron pair as the charge carrier. ⺠Oligopyrrole dications (n > 17) have a triplet ground state and predominantly a polaron pair. ⺠Homogeneous phase change from benzenoid to quinoid requires a multiply charged oxidation state.
Related Topics
Physical Sciences and Engineering
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Physical and Theoretical Chemistry
Authors
Yafei Dai, Chengwei Wei, Estela Blaisten-Barojas,