Comparative computational study of model halogen-bonded complexes of FKrCl

Jerelle A. Joseph, Sean A.C. McDowell

Research output: Contribution to journalArticlepeer-review

10 Scopus citations


Quantum chemical calculations for the FKrCl molecule at various levels of theory were performed and suggest that this molecule is metastable and may be amenable to experimental synthesis under cryogenic conditions. The FKrCl molecule forms weak halogen-bonded complexes FKrCl···Y with small molecules like FH and H2O and its computed properties were compared with those for analogous complexes of its precursor, FCl, and its rare gas hydride counterpart, FKrH. The cooperative effect of additional noncovalent interactions introduced at the F atom in the FKrCl···Y dimer (to give Z···FKrCl···Y trimers) showed a general strengthening of the intermolecular interactions in the order halogen bond < hydrogen bond < beryllium bond < lithium bond.

Original languageEnglish (US)
Pages (from-to)2568-2577
Number of pages10
JournalJournal of Physical Chemistry A
Issue number11
StatePublished - Mar 19 2015
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physical and Theoretical Chemistry


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