On the power of geometry over tetrel bonds

Ephrath Solel, Sebastian Kozuch

Research output: Contribution to journalArticlepeer-review

10 Scopus citations

Abstract

Tetrel bonds are noncovalent interactions formed by tetrel atoms (as σ-hole carriers) with a Lewis base. Here, we present a computational and molecular orbital study on the effect of the geometry of the substituents around the tetrel atom on the σ-hole and on the binding strengths. We show that changing the angles between substituents can dramatically increase bond strength. In addition, our findings suggest that the established Sn > Ge > Si order of binding strength can be changed in sufficiently distorted molecules due to the enhancement of the charge transfer component, making silicon the strongest tetrel donor.

Original languageEnglish
Article number23112742
JournalMolecules
Volume23
Issue number11
DOIs
StatePublished - 24 Oct 2018

Keywords

  • DFT
  • Tetrel bond
  • σ-hole

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