AM1 study of the twisted intramolecular charge transfer phenomenon in p-(N, N-dimethylamino) benzonitrile

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
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ID Code:86735
Deposited On:12 Mar 2012 16:02
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