FT-IR, FT-Raman spectra and quantum chemical calculations of 3,4-dimethoxyaniline.
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.
Sundaraganesan
N
N
Department of Physics (Engg.), Annamalai University, Annamalai Nagar 608002, India. sundaraganesan_2003@yahoo.co.in
Priya
M
M
Meganathan
C
C
Joshua
B Dominic
BD
Cornard
J P
JP
D000814:Aniline Compounds / Q000032:analysis* / Q000737:chemistry; D008958:Models, Molecular; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D013059:Spectrum Analysis, Raman / Q000379:methods*; D013816:Thermodynamics; D014732:Vibration
D000814:Aniline Compounds