Theoretical, Solid-State, and Solution Quantification of the Hydrogen Bond-Enhanced Halogen Bond.

ABSTRACT: Proximal noncovalent forces are commonplace in natural systems and understanding the consequences of their juxtaposition is critical. This paper experimentally quantifies for the first time a Hydrogen Bond-Enhanced Halogen Bond (HBeXB) without the complexities of protein structure or preorganization. An HBeXB is a halogen bond that has been strengthened when the halogen donor simultaneously accepts a hydrogen bond. Our theoretical studies suggest that electron-rich halogen bond donors are strengthened most by an adjacent hydrogen bond. Furthermore, stronger hydrogen bond donors enhance the halogen bond the most. X-ray crystal structures of halide complexes (X^- =Br^- , I^- ) reveal that HBeXBs produce shorter halogen bonds than non-hydrogen bond analogues.

SUBMITTER: Decato DA 

PROVIDER: S-EPMC8211297 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature