Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 2008-11-01

FT-IR, NIR-FT-Raman and gas phase infrared spectra of 3-aminoacetophenone by density functional theory and ab initio Hartree-Fock calculations.

M K Subramanian, P M Anbarasan, V Ilangovan, S Moorthy Babu

文献索引：Spectrochim. Acta. A. Mol. Biomol. Spectrosc. 71(1) , 59-67, (2008)

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摘要

The gas phase infrared spectrum of 3-aminoacetophenone (3AAP) was measured in the range 5000-500 cm(-1) and with a resolution of 0.5 cm(-1). The Fourier transform Raman (FT-Raman) and Fourier transform infrared (FT-IR) spectra of 3AAP were recorded in the solid phase. Geometry optimizations were done without any constraint and several thermodynamic parameters were calculated for the minimum energy conformer at ab initio and density functional theory (DFT) levels invoking 6-311G(2df 2p) basis set and the results are compared with the experimental values. Harmonic-vibrational wavenumber was also calculated for the minimum energy conformer at ab initio and DFT levels using 6-31G(d,p) basis set and the results are compared with related molecules. With the help of specific scaling procedures, the observed vibrational wavenumbers in gas phase, FT-IR 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, the error obtained was in general very low. The appropriate theoretical spectrogram for the FT-IR spectra of the title molecule is also constructed.