TY - JOUR
T1 - Density functional studies on aniline dimer cations
AU - Yamamoto, Norifumi
AU - Ohashi, Kazuhiko
AU - Hino, Kazuyuki
AU - Izutsu, Hironobu
AU - Mogi, Koichi
AU - Sakai, Yoshiko
AU - Sekiya, Hiroshi
N1 - Funding Information:
This work was supported in part by Grant-in-Aid for Scientific Research (No. 1440177) from the Ministry of Education, Science, Sports and Culture of Japan.
PY - 2001/9/21
Y1 - 2001/9/21
N2 - The structures of aniline dimer cation are investigated by the density functional theory calculations at the B3LYP/cc-pVDZ level. We obtained two stable conformational isomers which have 'NHN' or 'NHπ' hydrogen bond. The NHN isomer is more stable by 2.50kcalmol-1. The calculated infrared spectra suggest that the NH stretching vibrations due to the two isomers are overlapped in the experimental spectrum [Chem. Phys. Lett. 323 (2000) 43].
AB - The structures of aniline dimer cation are investigated by the density functional theory calculations at the B3LYP/cc-pVDZ level. We obtained two stable conformational isomers which have 'NHN' or 'NHπ' hydrogen bond. The NHN isomer is more stable by 2.50kcalmol-1. The calculated infrared spectra suggest that the NH stretching vibrations due to the two isomers are overlapped in the experimental spectrum [Chem. Phys. Lett. 323 (2000) 43].
UR - http://www.scopus.com/inward/record.url?scp=0006035868&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=0006035868&partnerID=8YFLogxK
U2 - 10.1016/S0009-2614(01)00925-3
DO - 10.1016/S0009-2614(01)00925-3
M3 - Article
AN - SCOPUS:0006035868
SN - 0009-2614
VL - 345
SP - 532
EP - 538
JO - Chemical Physics Letters
JF - Chemical Physics Letters
IS - 5-6
ER -