Influence of transition metal coordination on halogen bonding: CSD survey and theoretical study

Density functional theory calculations at the level of M06 have been carried out to investigate the influence of transition metal coordinate on halogen bonding. It was found that the introduction of coordination forces leads to much stronger halogen bonds. This effect has been analyzed in detail by the geometric, energetic, electrostatic potential, and AIM properties of the complexes. In addition, some crystal structures extracted from the Cambridge Structural Database were selected to provide experimental evidence of the combination of the two interactions.