Destabilization of the halogen bond in complexes of protonated NCX (X = F, Cl, Br) molecules

Sean A.C. McDowell, Jerelle A. Joseph

Research output: Contribution to journalArticlepeer-review

Abstract

A computational study of model NCX (X = F, Cl, Br) species found that protonation at the N end leads to significant changes in their halogen bonding characteristics. The positive potential on the surface of X is substantially increased by the attached proton, which leads to more stable complexes in some instances. On the other hand, the halogen bond was completely destabilized in some complexes, particularly those containing the NCF subunit.

Original languageEnglish (US)
Pages (from-to)37-40
Number of pages4
JournalChemical Physics Letters
Volume603
DOIs
StatePublished - May 30 2014
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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