A comparative study of model halogen-bonded, π -hole-bonded and cationic complexes involving NCX and H2O (X = F, Cl, Br)

Sean A.C. McDowell, Jerelle A. Joseph

Research output: Contribution to journalArticlepeer-review

Abstract

A MP2/6-311+ +G(d,p) study of NCX (X = F, Cl, Br) has shown that it is possible to attach an electrophile (H+, Be2+) to the positive halogen X surface of NCX. The stability and properties of model halogen-bonded and π-hole carbon-bonded NCX/H2O complexes were found to be significantly affected by H+ or Be2+ cationic attachment at the N atom. The halogen-bonded complexes are destabilised by binding at the N, while an attached proton enhances the binding in the π-hole bonded dimers. For the attached Be2+, an unusual complex was obtained with the NCF subunit, whereas the complexes containing Cl and Br were destabilised by the interaction.

Original languageEnglish (US)
Pages (from-to)16-21
Number of pages6
JournalMolecular Physics
Volume113
Issue number1
DOIs
StatePublished - Jan 2 2015
Externally publishedYes

ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Keywords

  • cationic attachment
  • halogen bond
  • π-hole
  • σ-hole

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