Abstract
[▪-▪] mixture is a common binary solvent used in industries, organic synthesis, lipid extraction, drug extraction, etc. The purpose of this study is to have a molecular level understanding of the interaction of ▪ with ▪. The 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 ▪. Three minima have been obtained on the dimer potential energy surface stabilised by ▪ and ▪ hydrogen bond, and ▪ halogen bond interactions. Formation of more than one complexes have been confirmed using the experimental and simulated IR spectra. Energy decomposition analysis and Natural bond orbital analysis have been performed to understand the nature of interaction and the driving force for complexation. This is one of the first reports where separate complexes have been identified between ▪ and anti and gauche conformers of ▪ in the low temperature matrix.
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