Theoretical and experimental studies of vibrational spectra and thermal analysis of 2-nitroaniline and its cation.

The FTIR spectrum of 2-nitroaniline was recorded in the regions 4000-400 cm(-1). The optimized molecular geometry, bond orders, atomic charges, harmonic vibrational wave numbers and intensities of vibrational bands of 2-nitroaniline and its cation were calculated at DFT levels invoking two different basis sets 6-31G and 6-31+G using Gaussian 03W program. The X-ray geometry and FTIR vibrational frequencies were compared with the results of DFT calculations.