Comment on "Destabilization of the halogen bond in complexes of protonated NCX (X = F, Cl, Br) molecules" [Chem. Phys. Lett. 603 (2014) 37-40]

Sean A.C. McDowell, Jerelle A. Joseph, A. David Buckingham

Research output: Contribution to journalArticlepeer-review

Abstract

A computational study at various levels of theory was undertaken for protonated NCX (X = F, Cl, Br) complexes, which were previously characterized using the MP2/6-311++G(d,p) procedure. It is shown that the apparent destabilization of the halogen bond in some of these complexes is due to a basis set deficiency. The protonated species were re-optimized at MP2/6-311++G(2df,2pd) and found to be more strongly bound than their unprotonated counterparts. These new results suggest that only H+NCF⋯F- may be considered to be destabilized, since no local minimum was found.

Original languageEnglish (US)
Pages (from-to)42-44
Number of pages3
JournalChemical Physics Letters
Volume622
DOIs
StatePublished - Feb 16 2015
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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