Soujanya, T. ; Saroja, G. ; Samanta, A. (1995) AM1 study of the twisted intramolecular charge transfer phenomenon in p-(N, N-dimethylamino) benzonitrile Chemical Physics Letters, 236 (4-5). pp. 503-509. ISSN 0009-2614
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Official URL: http://www.sciencedirect.com/science/article/pii/0...
Related URL: http://dx.doi.org/10.1016/0009-2614(95)00248-3
Abstract
The twisted intramolecular charge transfer phenomenon in p-(N,N-dimethylamino)benzonitrile has been studied using Austin model 1 (AM1) semi-empirical calculations. A detailed picture of the twisting process is obtained by calculation of the ground and excited state profiles as a function of twist angles. The effect of solvent on the energetics is obtained using Onsager's formulations and the results are compared with experimental and earlier theoretically calculated data.
| Item Type: | Article |
|---|---|
| Source: | Copyright of this article belongs to Elsevier Science. |
| ID Code: | 86735 |
| Deposited On: | 12 Mar 2012 16:02 |
| Last Modified: | 12 Mar 2012 16:02 |
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