Cooperative effects of noncovalent bonds to the Br atom of halogen-bonded H 3NBrZ and HCNBrZ (Z F, Br) complexes

Sean A.C. McDowell, Jerelle A. Joseph

Research output: Contribution to journalArticlepeer-review

Abstract

A series of complexes formed between halogen-bonded H 3NHCNBrZ (Z Br, F) dimers and H 3NHCNBrZXY (XY HF, ClF, BeH 2, LiF) trimers were investigated at the MP2 and B3LYP levels of theory using a 6-31G(d,p) basis set. Optimized structures, interaction energies, and other properties of interest were obtained. The addition of XY to the H 3NHCNBrZ dyad leads to enhanced intermolecular binding with respect to the isolated monomers. This enhanced binding receives contributions from the electrostatic and inductive forces between the constituent pairs, with, in some instances, substantial three-body non-additive contributions to the binding energy. It was found that the XY LiF interaction causes the greatest distortion of the H 3NHCNBrZ halogen bond from the preferred linear orientation and also provides the strongest binding energy via the nonadditive energy.

Original languageEnglish (US)
Article number074310
JournalJournal of Chemical Physics
Volume137
Issue number7
DOIs
StatePublished - Aug 21 2012
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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