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].
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry