Communication: An unusual halogen-bonding motif: The LiBr⋯BrF dimer as a model system

Sean A.C. McDowell, Jerelle A. Joseph

Research output: Contribution to journalArticlepeer-review

Abstract

A stable complex, LiBr⋯BrF, is predicted in which the negative Br atom of LiBr is anchored to the Br atom of BrF by a halogen bond, while the positively charged Li atom interacts with the lone pair electron density on the Br atom of BrF in a direction roughly perpendicular to the halogen bond. As far as we are aware, this is the first reported instance of an atom of one diatomic molecule (Br of BrF) being bonded to two different, oppositely charged atoms (Li and Br) of another diatomic molecule (LiBr). Other less stable dimers of LiBr and BrF were predicted and compared with this novel complex.

Original languageEnglish (US)
Article number171103
JournalJournal of Chemical Physics
Volume137
Issue number17
DOIs
StatePublished - Nov 7 2012
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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