Author/Authors :
Yamamoto، نويسنده , , Norifumi and Ohashi، نويسنده , , Kazuhiko and Hino، نويسنده , , Kazuyuki and Izutsu، نويسنده , , Hironobu and Mogi، نويسنده , , Koichi and Sakai، نويسنده , , Yoshiko and Sekiya، نويسنده , , Hiroshi، نويسنده ,
Abstract :
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 `NH⋯Nʹ or `NH⋯πʹ hydrogen bond. The NH⋯N isomer is more stable by 2.50 kcal mol−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].
