Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2005-01-14

FT-Raman and FTIR spectra, assignments and ab initio calculations of 2-aminobenzyl alcohol.

N Sundaraganesan, H Saleem, S Mohan, M Ramalingam

文献索引：Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 61(3) , 377-85, (2005)

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摘要

The Fourier transform Raman and Fourier transform infrared spectra of 2-aminobenzyl alcohol (2ABA) were recorded in the solid phase. Geometry optimizations were done with out any constraint and harmonic vibrational wave numbers and several thermodynamic parameters were calculated for the minimum energy conformer at ab initio and DFT levels invoking 6-31g** and 6-311+g(2d, p) basis sets and the results were compared with the experimental values. With the help of three specific scaling procedures, the observed vibrational wavenumbers in FTIR and FT-Raman spectra were analyzed and assigned to different normal modes of the molecule. Most of the modes have wavenumbers in the expected range and the error obtained was in general very low. The appropriate theoretical spectrograms for the Raman and IR spectra of 2ABA were also constructed.