Variation of sigma-hole magnitude with M valence electron population in MXnY4-n molecules (n = 1-4; M = C, Si, Ge; X, y = F, Cl, Br)

Sean A.C. McDowell, Jerelle A. Joseph

Research output: Contribution to journalArticlepeer-review

Abstract

Sigma holes are described as electron-deficient regions on atoms, particularly along the extension of covalent bonds, due to non-uniform electron density distribution on the surface of these atoms. A computational study of MXnY4-n molecules (n = 1-4; M = C, Si, Ge; X, Y = F, Cl, Br) was undertaken and it is shown that the relative sigma hole potentials on M due to X-M and Y-M can be adequately explained in terms of the variation in the valence electron population of the central M atom. A model is proposed for the depletion of the M valence electron population which explains the trends in sigma hole strengths, especially those that cannot be accounted for solely on the basis of relative electronegativities.

Original languageEnglish (US)
Pages (from-to)669-671
Number of pages3
JournalPhysical Chemistry Chemical Physics
Volume16
Issue number2
DOIs
StatePublished - Jan 14 2014
Externally publishedYes

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry

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