An investigation of solute-solvent interactions in binary liquid mixtures of 3 '-methoxyacetophenone: Using Raman spectroscopy and DFT calculations

作者：Yamini D; Ramakrishnan V^*

来源：Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy , 2013, 111: 14-23.

DOI：10.1016/j.saa.2013.03.053

• Optimization
• Motional narrowing
• Polar protic
• Dimer

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.

• 出版日期2013-7