In this work, we will report a combined experimental and theoretical study on molecular and vibrational structure of 3,4-dimethoxyaniline (3,4-DMA). The Fourier transform infrared and Fourier transform Raman spectra of 3,4-DMA was recorded in the solid phase. The optimized geometry was calculated by HF and B3LYP methods using 6-31G(d,p) and 6-311++G(d,p) basis sets. The harmonic vibrational frequencies, infrared intensities, Raman scattering activities and the thermodynamic functions of the title compound were performed at and HF/B3LYP/6-311++G(d,p) level of theories. The scaled theoretical wavenumber showed very good agreement with the experimental values. A detailed interpretation of the infrared and Raman spectra of 3,4-DMA was reported. The theoretical spectrograms for IR and Raman spectra of the title molecule have been constructed. © 2007 Elsevier B.V. All rights reserved.
CITATION STYLE
Sundaraganesan, N., Priya, M., Meganathan, C., Joshua, B. D., & Cornard, J. P. (2008). FT-IR, FT-Raman spectra and quantum chemical calculations of 3,4-dimethoxyaniline. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 70(1), 50–59. https://doi.org/10.1016/j.saa.2007.07.026
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