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Youssef Arfaoui
April 24, 2020, 4:52 p.m.Halogen bonding (XB) is a kind of noncovalent interaction that has been increasingly used in various fields. We have used a combination of computational and experimental methods to study the halogen bonds of the complexes formed between pyridine and a series of dihalogen molecules IY (Y = F, Cl, Br, I). Different Density Functional Theory (DFT) approaches (cam-B3LYP, B3LYP, B97-D3 and M06-2X) were performed to determine the structures and the interaction energies of formed complexes. While all of these complexes were formed by N--I, Y--N, I--Y bonds, they showed that the interaction energies of these complexes decrease as the number of halogen bond increases, indicating that halogen bond is primarily responsible for stability. For experimental study, halogen bonding in complexes of pyridine with I2 (ICl) was examined via UV-vis spectral and cyclic voltammetry to better understand these halogen bonds.