Investigation of the molecular level interaction in [ch3oh−ch2x2] Complexes (x=I, br, and cl) using matrix-isolation ir spectroscopy

Abstract

The mathematical equation (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–Xmathematical equation O, C-Hmathematical equation O, and O-Hmathematical equation X, are possible between the mathematical equation and mathematical equation . Experiments have been carried out in low temperature mathematical equation matrix using Fourier Transform Infrared spectroscopy. Electronic structure calculations have been performed to identify the possible binding motifs between mathematical equation and mathematical equation . Formation of more than one complex has been confirmed in mathematical equation (X=Br and I) mixture, using the experimental and simulated IR spectra, whereas only one type of complex is found in mathematical equation 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.