Experimental and Theoretical Approaches for Characterizing Halogen Bonding

The interaction between a halogen atom and an electron-rich species is known as halogen bonding. Due to its importance in numerous scientific domains, including materials science, drug design, and others, it has attracted considerable interest. Halogen bonding interactions are investigated using experimental characterization methods such X-ray crystallography, NMR spectroscopy, and vibrational spectroscopy. Halogen bonding interactions are also studied theoretically using techniques like quantum mechanical topology (QMT), molecular dynamics simulations, and density functional theory (DFT). Understanding the nature of halogen bonding and its applications in diverse sectors holds great potential for the combination of experimental and theoretical methodologies. This article provides a succinct assessment of different methods for characterizing halogen bonding, emphasizing their significance in deepening our understanding of halogen bonding and its uses in a variety of fields.