Experimental and computational study on molecular structure and vibrational analysis of 4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol by normal coordinate treatment

The Fourier transform infrared and Fourier transform Raman spectra of 4,5-Bis(hydroxymethyl)-2-methylpyridin-3-ol are recorded in solid phase, the harmonic vibrational frequencies, infrared intensities, Raman activities, bond length, bond angle are calculated by HF/6-31G(d,p) and DFT method by using 6-31G(d,p), 6-311++G(d,p) basis set. A detailed vibrational spectral analysis has been carried out with PED contribution. HOMO and LUMO energies are calculated that these energies show charge transfer occurs within the molecule.