Chalcogen Bonding of Two Ligands to Hypervalent YF4 (Y=S, Se, Te, Po)

Authors

Wiktor Zierkiewicz, Wrocław University of Science and TechnologyFollow
Rafal Wysokiński, Wrocław University of Science and Technology
Mariusz Michalczyk, Wrocław University of Science and TechnologyFollow
Steve Scheiner, Utah State UniversityFollow

Document Type

Article

Journal/Book Title

Phyical Chemistry Chemical Physics

Publication Date

9-5-2019

Publisher

Royal Society of Chemistry

Issue

37

First Page

1

Last Page

23

Abstract

The ability of two NH3 ligands to engage in simultaneous chalcogen bonds to a hypervalent YF4 molecule, with Y=S, Se, Te, Po, is assessed via quantum calculations. The complex can take on one of two different geometries. The cis structure places the two ligands adjacent to one another ina pseudo-octahedral geometry, held there by a pair of σ-hole chalcogen bonds. The bases can also lie nearly opposite one another, in a distorted octahedron containing one π-hole and one strained σ-hole bond. The cis geometry is favored for Y=S, while Te,and Po tend toward the trans structure; they are nearly equally stable for Se. In either case, the binding energy rises rapidly with the size of the Y atom, exceeding 30 kcal/mol for PoF4.

Recommended Citation

Zierkiewicz, W., Wysokiński, R., Michalczyk, M., Scheiner, S. I. (2019). Chalcogen bonding of two ligands to hypervalent YF4 (Y = S, Se, Te, Po). Phys. Chem. Chem. Phys., 21(37), 20829-20839. http://dx.doi.org/10.1039/C9CP04006D