Revisiting the covalent nature of halogen bonding: a polarized three-center four-electron bond.

ABSTRACT: As an important intermolecular interaction, halogen bonding has been studied extensively, but its nature still suffers from controversy without one uniform essence. Electrostatics, charge transfer, polarization and dispersion are emphasized, but the covalent nature is usually overlooked except for the strong halogen bonding species I₃ ^-, which is widely accepted as a result of a three-center four-electron (3c-4e) interaction. In our study, the potential energy surface of I₃ ^- has been evaluated to explore the dissociation from I₃ ^- to I₂⋯I^-. We found that different from an equivalent 3c-4e bond in I₃ ^-, I₂⋯I^- can be rationalized by a polarized one. In addition

SUBMITTER: Li D 

PROVIDER: S-EPMC9042191 | biostudies-literature | 2021 Oct

REPOSITORIES: biostudies-literature