alexa FT-IR, FT-Raman spectra and quantum chemical calculations of 3,4-dimethoxyaniline.
Bioinformatics & Systems Biology

Bioinformatics & Systems Biology

Journal of Theoretical and Computational Science

Author(s): Sundaraganesan N, Priya M, Meganathan C, Joshua BD, Cornard JP

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Abstract 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. This article was published in Spectrochim Acta A Mol Biomol Spectrosc and referenced in Journal of Theoretical and Computational Science

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