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

✍ Scribed by T. Soujanya; G. Saroja; A. Samanta

Publisher
Elsevier Science
Year
1995
Tongue
English
Weight
689 KB
Volume
236
Category
Article
ISSN
0009-2614

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✦ Synopsis

The twisted intramolecular charge transfer phenomenon in p-(N,N-dimethylamino)benzonitrile has been studied using Austin model 1 (AMI) 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.

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