Relative Strengths of a Pnicogen and a Tetrel Bond and Their Mutual Effects upon One Another
The Journal of Physical Chemistry A
American Chemical Society
NSF, Division of Chemistry (CHE) 1954310
NSF, Division of Chemistry (CHE)
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.
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