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Communication

On the Power of Geometry over Tetrel Bonds

Department of Chemistry, Ben-Gurion University of the Negev, Beer-Sheva 841051, Israel
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Molecules 2018, 23(11), 2742; https://doi.org/10.3390/molecules23112742
Submission received: 29 September 2018 / Revised: 18 October 2018 / Accepted: 23 October 2018 / Published: 24 October 2018
(This article belongs to the Special Issue Tetrel Bonds)

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.
Keywords: tetrel bond; σ-hole; DFT tetrel bond; σ-hole; DFT

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MDPI and ACS Style

Solel, E.; Kozuch, S. On the Power of Geometry over Tetrel Bonds. Molecules 2018, 23, 2742. https://doi.org/10.3390/molecules23112742

AMA Style

Solel E, Kozuch S. On the Power of Geometry over Tetrel Bonds. Molecules. 2018; 23(11):2742. https://doi.org/10.3390/molecules23112742

Chicago/Turabian Style

Solel, Ephrath, and Sebastian Kozuch. 2018. "On the Power of Geometry over Tetrel Bonds" Molecules 23, no. 11: 2742. https://doi.org/10.3390/molecules23112742

APA Style

Solel, E., & Kozuch, S. (2018). On the Power of Geometry over Tetrel Bonds. Molecules, 23(11), 2742. https://doi.org/10.3390/molecules23112742

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