Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2007-06-01

Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 2-amino-5-methylphenol.

N Sundaraganesan, B Anand, B Dominic Joshua

文献索引：Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 67(2) , 550-8, (2007)

全文：HTML全文

摘要

The laser Raman and Fourier transform infrared spectra of 2-amino-5-methylphenol were recorded in the solid phase. The equilibrium geometry, harmonic vibrational frequencies, infrared intensities, Raman scattering activities, depolarization ratios and reduced masses were calculated by HF and density functional B3LYP methods by using 6-311+G(d,p) basis set. The scaled theoretical wavenumbers showed very good agreement with the experimental values. The thermodynamic functions of the title compound were also performed at HF/6-31G(d,p)/6-311+G(d,p) and B3LYP/6-31G(d,p)/6-311+G(d,p) levels of theory. A detailed interpretations of the infrared and Raman spectra of 2-amino-5-methylphenol is reported. The theoretical spectrograms for FT-IR spectra of the title molecule have been constructed.