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. The thermal stability of 2NA is studied by the thermo gravimetric analysis (TGA). Experimental degradation process of 2-nitroaniline was interpreted with the bond order analysis. The Mulliken atomic charge analysis was also made in the present study. Based on the molecular geometry and Mulliken charge analysis, intra molecular hydrogen bonding was identified.
Azhagiri
Sachidanandam
S
Department of Physics, Pachaiyappa's College, Chennai 600 030, India.
Ramkumaar
Govindaswamy Ranganathan
GR
Jayakumar
Suryanarayan
S
Kumaresan
Subramanian
S
Arunbalaji
Ramadoss
R
Gunasekaran
Sethu
S
Srinivasan
Shanmugam
S
D000814:Aniline Compounds / Q000737:chemistry*; D002412:Cations / Q000737:chemistry*; D006860:Hydrogen Bonding; D008958:Models, Molecular; D017550:Spectroscopy, Fourier Transform Infrared; D013057:Spectrum Analysis; D014732:Vibration
D000814:Aniline Compounds; D002412:Cations; C008625:nitroaniline