Relative Strengths of a Pnicogen and a Tetrel Bond and Their Mutual Effects upon One Another

Authors

Steve Scheiner, Utah State UniversityFollow

Document Type

Article

Journal/Book Title

The Journal of Physical Chemistry A

Publication Date

3-18-2021

Publisher

American Chemical Society

Award Number

NSF, Division of Chemistry (CHE) 1954310

Funder

NSF, Division of Chemistry (CHE)

Volume

125

Issue

12

First Page

2631

Last Page

2641

Abstract

The ability of the T and Z atoms of TR₃ZR₂ to engage in a noncovalent interaction with NH₃ is assessed by DFT calculations, where the T atom refers to C, Si, and Ge; Z = As, Sb, and P; and substituents R = H and F. In most instances, the tetrel bond (TB) is both stronger and shorter than the pnicogen bond (ZB). These two bond strengths can be equalized, or preference shifted to the ZB, if F substituents are placed on the Z and H on the T atoms. Employing C as the T atom results in a very weak TB, with the ZB clearly favored energetically. The simultaneous formation of both TB and ZB weakens both, particularly the latter, but both bonds survive intact. Geometric and spectroscopic perturbations of the subunits reflect the two types of noncovalent bonds.

Recommended Citation

Steve Scheiner. Relative Strengths of a Pnicogen and a Tetrel Bond and Their Mutual Effects upon One Another. The Journal of Physical Chemistry A 2021 125 (12), 2631-2641 https://doi.org/10.1021/acs.jpca.1c01211