title: Solvent effect on the vibrational spectrum of Michler's ketone. Experimental and theoretical investigations.
abstract: 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 ν(CN) and ν(CC) 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.
authors.affiliation: Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland.
authors.forename: Marta
authors.initials: M
authors.lastname: Sowula
authors.affiliation: Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland. Electronic address: tomasz.misiaszek@pwr.wroc.pl.
authors.forename: Tomasz
authors.initials: T
authors.lastname: Misiaszek
authors.affiliation: Institute of Physical and Theoretical Chemistry, Wrocław University of Technology, Wybrzeże Wyspiańskiego 27, 50-370 Wrocław, Poland. Electronic address: wojciech.bartkowiak@pwr.wroc.pl.
authors.forename: Wojciech
authors.initials: W
authors.lastname: Bartkowiak
mesh_terms: D001577:Benzophenones / Q000737:chemistry*; D008958:Models, Molecular; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman
chemical_list: D001577:Benzophenones; D012997:Solvents; C014682:Michler's ketone
keywords: Polarizable Continuum Model; Solvent effect; Vibrational spectroscopy