title: An investigation of solute-solvent interactions in binary liquid mixtures of 3'-methoxyacetophenone: using Raman spectroscopy and DFT calculations.
abstract: Raman spectral measurements have been carried out for neat 3'-methoxy acetophenone (3'-MAP) and binary liquid mixtures of 3'-MAP in three solvents of different polarity. Also Density Functional Theory (DFT) geometry optimization and vibrational wavenumber calculation have been performed on monomer and dimer structures of 3'-MAP to analyze the experimentally observed Raman spectrum. Mulliken charge analysis has also been made on optimized geometries of 3'-MAP with solvents. The changes associated with the observed peak position, intensity and linewidth in the carbonyl stretching mode of 3'-MAP are explained as a consequence of intermolecular interactions between solute-solute and solute-solvent molecules. This analysis reports that the solute-solvent interaction is dominant in the case of binary liquid mixtures of 3'-MAP with ethanol compared to DMF and benzene.
authors.affiliation: Department of Laser Studies, School of Physics, Madurai Kamaraj University, Madurai 625 021, India.
authors.forename: D
authors.initials: D
authors.lastname: Yamini
authors.forename: V
authors.initials: V
authors.lastname: Ramakrishnan
mesh_terms: D000098:Acetophenones / Q000737:chemistry*; D001554:Benzene / Q000737:chemistry; D019281:Dimerization; D004126:Dimethylformamide / Q000737:chemistry; D008956:Models, Chemical; D008968:Molecular Conformation; D011789:Quantum Theory; D012997:Solvents / Q000737:chemistry*; D013059:Spectrum Analysis, Raman; D014732:Vibration
chemical_list: D000098:Acetophenones; D012997:Solvents; D004126:Dimethylformamide; D001554:Benzene; C038699:acetophenone