Publications (2)3.59 Total impact
-
Article: Theoretical and experimental studies of vibrational spectra and thermal analysis of 2-nitroaniline and its cation.
[show abstract] [hide abstract]
ABSTRACT: 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.Journal of Molecular Modeling 07/2009; 16(1):87-94. · 1.80 Impact Factor -
Article: Vibrational spectral assignments of paraldehyde by ab initio and density functional methods.
[show abstract] [hide abstract]
ABSTRACT: The FTIR and Laser-Raman spectra of paraldehyde have been recorded in the regions 4000-400 cm(-1) and 3500-250 cm(-1) respectively. Molecular electronic energy, geometrical structure, harmonic vibrational spectra, infrared intensities and Raman scattering activities have been computed at the HF/6-31G(d,p) and B3LYP/6-31G(d,p) levels of theory. The results were compared with experimental values with the help of scaling procedures. The observed wave numbers in FTIR and Laser-Raman spectra were analyzed and assigned to different normal modes of the molecule. Most of the modes have wave numbers in the expected range and are in good agreement with computed values.Journal of Molecular Modeling 06/2008; 14(5):375-83. · 1.80 Impact Factor
Top co-authors
Top Journals
Institutions
-
2008–2009
-
Pachaiyappa's College, Chennai
Chennai, State of Tamil Nadu, India
-
