Sebastian S1, Sundaraganesan N, Karthikeiyan B, Srinivasan V.
Spectrochim Acta A Mol Biomol Spectrosc. 2011 Feb;78(2):590-600. doi: 10.1016/j.saa.2010.11.028. Epub 2010 Dec 4.The Fourier transform infrared (FT-IR) and FT-Raman of 4-methyl-2-cyanobiphenyl (4M2CBP) have been recorded and analyzed. The equilibrium geometry, bonding features and harmonic vibrational frequencies have been investigated with the help of density functional theory (DFT) method. The assignments of the vibrational spectra have been carried out with the help of normal coordinate analysis (NCA) following the scaled quantum mechanical force field methodology (SQMFF). Read More