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On the Power of Geometry over Tetrel Bonds.

ABSTRACT: Tetrel bonds are noncovalent interactions formed by tetrel atoms (as ?-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 ?-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.

SUBMITTER: Solel E 

PROVIDER: S-EPMC6278272 | biostudies-other | 2018 Oct

REPOSITORIES: biostudies-other

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On the Power of Geometry over Tetrel Bonds.

Solel Ephrath E   Kozuch Sebastian S  

Molecules (Basel, Switzerland) 20181024 11

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 sufficient  ...[more]