The effect of atomic ions on model σ-hole bonded complexes of AH 3Y (A = C, Si, Ge; Y = F, Cl, Br)

Sean A.C. McDowell, Jerelle A. Joseph

Research output: Contribution to journalArticlepeer-review

42 Scopus citations

Abstract

A computational study of ionic X⋯AH3-Y complexes (X = F-, Cl-, Br-, Li+, Be2+; A = C, Si, Ge; Y = F, Cl, Br) predicted optimized structures which are held together by a combination of attractive forces, including ion-dipole and ion-σ-hole electrostatic interactions, and polarization forces. The trends (with variation in the halogen Y) for selected properties were rationalized by considering the electron density shifts due to the ion's electric field. Although it has been found previously that the trends for binding energies in neutral complexes follow the sigma-hole strength, the present study found that the dependence on the dipole polarizability of the A-Y bond can explain the trends for binding energies in these more strongly bound ionic complexes. This journal is

Original languageEnglish (US)
Pages (from-to)10854-10860
Number of pages7
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number22
DOIs
StatePublished - Jun 14 2014
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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