Investigation of the Molecular Level Interaction in [CH3OH−CH2X2] Complexes (X=I, Br, and Cl) using Matrix-Isolation IR Spectroscopy

Abstract

The $$ (X=Cl, Br, and I) complexes have been studied to understand the tendency towards the formation of hydrogen bonds and halogen bonds. Three different types of interactions viz., C–X$$ O, C-H$$ O, and O-H$$ X, are possible between the $$ and $$ . Experiments have been carried out in low temperature $$ matrix using Fourier Transform Infrared spectroscopy. Electronic structure calculations have been performed to identify the possible binding motifs between $$ and $$ . Formation of more than one complex has been confirmed in $$ (X=Br and I) mixture, using the experimental and simulated IR spectra, whereas only one type of complex is found in $$ mixture. Energy decomposition analysis, quantum theory of atoms in molecules, and non-covalent interaction analysis have been performed to understand the nature of interaction and the driving force for complexation under experimental conditions.