Raman and DFT investigations on the interaction of binary liquid mixtures of acetone with polar and non-polar solvents

Raman measurements and DFT calculations were performed on binary liquid mixtures of acetone with methanol, Isopropyl alcohol (IPA) and carbon tetra chloride (CT). The deconvoluted Raman spectrum of carbonyl stretching mode of acetone indicates the presence of monomer and dimer structures of acetone in liquid. At higher dilution of acetone with methanol and isopropyl alcohol, there is a splitting of carbonyl stretching mode of acetone. This shows the breaking of self association of acetone at higher dilution. Acetone with carbon tetrachloride binary liquid mixture shows a blue shift in Raman spectrum at dilution. Also the interaction energies were calculated to explain the predominant interaction between dimer structure of acetone with methanol, IPA and CT. The Kirkwood polarization was calculated to explain the interaction of acetone molecules in the methanol, IPA and CT environment. (C) 2021 Elsevier B.V. All rights reserved.