Intermolecular interactions in the chloroform solution of methyl-ethyl-ketone: Raman spectroscopy and ab initio calculations

In this study, intermolecular interactions in liquid methyl-ethyl-ketone and its chloroform solution were studied by Raman spectroscopy and density functional theory (DFT) calculations. In aggregates, the energy corresponding to each hydrogen bond is 4.8 kcal/mol, and due to intermolecular interactions, the band of C=O stretching vibrations is red-shifted, while the band of C-H stretching vibrations is blue-shifted. AIM (аtoms in мolecules) analysis showed that methyl-ethyl-ketone forms aggregates with chloroform molecules through intermolecular hydrogen bonding.