Solvent effect on the vibrational spectrum of Michler's ketone. Experimental and theoretical investigations.

We examined solvent effect on the IR and Raman spectra of MK in several solvents of different polarity and proticity, for understanding of intermolecular interactions, focusing on solvent effect in detail. It has been found that change of solvent polarity has an ambiguous influence on solvatochromism of MK. We have observed that not only vibrations of carbonyl group are affected by the solvent polarity, but also mode nu(C-N) and nu(C C) in IR and Raman spectra of MK. Experimental investigations have been supported by the quantum-mechanical computations to gain more insight into the solvatochromic behavior of Michler's ketone. Calculations have been carried using Kohn-Sham formulation of Density Functional Theory (DFT) and the Polarizable Continuum Model (PCM) was employed to account for solute solvent interactions. (C) 2014 Elsevier B.V. All rights reserved.