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Theoretical study on the intramolecular charge transfer induced twisting of the nitro and dimethylamino groups

✍ Scribed by Xia, Jiarui; Zhou, Meng; Sun, Shaowu; Wang, Guan; Song, Peng; Ge, Meihua


Book ID
121479252
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
1015 KB
Volume
103
Category
Article
ISSN
0143-7208

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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 an