Tetrel Bonds; a Theoretical Study Based on the Laplacian of Electron Density and Interacting Quantum Atoms Analysis

Document Type : Original Article

Authors

1 Department of Chemistry, Isfahan University of Technology Isfahan, Iran

2 Department of Chemistry, Isfahan University of Technology

10.22036/cr.2021.268952.1139

Abstract

Tetrel bond is a noncovalent interaction between a tetrel-containing molecule and an electron donor species. In this work, the FH3 T⋯NCH and ClH3 T⋯NCH model complexes (in which T is C, Si, or Ge) are studied. Distribution of the Laplacian of the electron density of isolated FTH_3 and ClTH_3 molecules indicates that the tetrel bonds can be classified as “lump-hole” interactions. There is a region of charge depletion (hole) in the VSCC of the tetrel atom that interacts with the lump (a region with charge concentration) of the nitrogen of NCH. IQA analysis of tetrel-bonded complexes shows that the attractive interatomic tetrel-nitrogen interaction is mainly electrostatic, and the exchange-correlation term plays a minor role. Besides, the interactions between nitrogen (of NCH) and hydrogens of FH3 T play crucial roles in the formation of tetrel complexes. In the carbon complex, the hydrogen-nitrogen interactions strengthen the tetrel interaction through their attractive classical electrostatic term while stabilizing silicon and germanium complexes through their quantum mechanical components.

Graphical Abstract

Tetrel Bonds; a Theoretical Study Based on the Laplacian of Electron Density and Interacting Quantum Atoms Analysis

Keywords

References

 
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History

  • Receive Date: 05 April 2021
  • Revise Date: 13 May 2021
  • Accept Date: 21 May 2021

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