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.

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