TY - JOUR
T1 - Charge transfer in aminobenzonitriles
T2 - Do they twist?
AU - Sobolewski, Andrzej L.
AU - Domcke, Wolfgang
N1 - Funding Information:
This work has been supported by a binational grant of the Deutsche Forschungsgemeinschaft and the Committee for Scientific Research of Poland. One of us (ALS) would like to acknowledge fruitful discussions with Dr. A. Mordzinski during the course of this study.
PY - 1996/3/1
Y1 - 1996/3/1
N2 - Ab initio electronic structure calculations have been performed to characterize the charge-transfer process in benzonitrile, 4-aminobenzonitrile and 4-dimethylaminobenzonitrile. The HF, CIS, CASSCF and CASPT2 methods have been employed. Geometry optimization of the charge-transfer state predicts a planar configuration with bent CN group. The results suggest that bending of the cyano group rather than twisting of the amino group is the intramolecular motion which is responsible for the stabilization of the charge-transfer state in aminobenzonitriles.
AB - Ab initio electronic structure calculations have been performed to characterize the charge-transfer process in benzonitrile, 4-aminobenzonitrile and 4-dimethylaminobenzonitrile. The HF, CIS, CASSCF and CASPT2 methods have been employed. Geometry optimization of the charge-transfer state predicts a planar configuration with bent CN group. The results suggest that bending of the cyano group rather than twisting of the amino group is the intramolecular motion which is responsible for the stabilization of the charge-transfer state in aminobenzonitriles.
UR - http://www.scopus.com/inward/record.url?scp=0030094248&partnerID=8YFLogxK
U2 - 10.1016/0009-2614(96)00014-0
DO - 10.1016/0009-2614(96)00014-0
M3 - Article
AN - SCOPUS:0030094248
SN - 0009-2614
VL - 250
SP - 428
EP - 436
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 3-4
ER -