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

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.