NORMAL RAMAN (NR) AND FOURIER TRANSFORM INFRARED (FTIR) SPECTRA OF 4, 5 DICIANOIMIDAZOLE MOLECULE AND THEIR VIBRATIONAL ASSIGNMENTS

The Normal Raman spectra (NRS) and Fourier Transform Infrared (FTIR) spectra of 4, 5 Dicianoimidazole molecule molecule recorded in different environmental conditions.The optimized molecular structures of the most probable neutral, protonated and de-protonated forms of the molecule have been estimated from the density functional theory (DFT) calculations.The vibrational signatures of the molecule have been assigned from the potential energy distributions (PEDs).The quantitative measure of the relative population of the various forms of the molecule in the solid state and in ACN solvent has been estimated.