Dual Geometry Schemes in Tetrel Bonds: Complexes between TF4(T = Si, Ge, Sn) and Pyridine Derivatives

Authors

Wiktor Zierkiewicz, Wroclaw University of Science and TechnologyFollow
Mariusz Michalczyk, Wroclaw University of Science and TechnologyFollow
Rafał Wysokiński, Wroclaw University of Science and TechnologyFollow
Steve Scheiner, Utah State UniversityFollow

Document Type

Article

Journal/Book Title

Molecules

Publication Date

1-21-2019

Publisher

MDPI

Volume

24

Issue

2

First Page

1

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 License.

Last Page

19

Abstract

When an N-base approaches the tetrel atom of TF4(T = Si, Ge, Sn) the latter moleculedeforms from a tetrahedral structure in the monomer to a trigonal bipyramid. The base can situateitself at either an axial or equatorial position, leading to two different equilibrium geometries.The interaction energies are considerably larger for the equatorial structures, up around 50 kcal/mol,which also have a shorter R(T··N) separation. On the other hand, the energy needed to deform thetetrahedral monomer into the equatorial structure is much higher than the equivalent deformationenergy in the axial dimer. When these two opposite trends are combined, it is the axial geometrywhich is somewhat more stable than the equatorial, yielding binding energies in the 8–34 kcal/molrange. There is a clear trend of increasing interaction energy as the tetrel atom grows larger: Si < Ge

Recommended Citation

Zierkiewicz, W.; Michalczyk, M.; Wysokiński, R.; Scheiner, S. Dual Geometry Schemes in Tetrel Bonds: Complexes between TF4 (T = Si, Ge, Sn) and Pyridine Derivatives. Molecules 2019, 24, 376.