Crystallographic and Theoretical Evidences of Anion⋅⋅⋅Anion Interaction

Rafał Wysokiński; Wiktor Zierkiewicz; Mariusz Michalczyk; Steve Scheiner

doi:10.1002/cphc.202100132

Crystallographic and Theoretical Evidences of Anion⋅⋅⋅Anion Interaction

Chemphyschem. 2021 May 5;22(9):818-821. doi: 10.1002/cphc.202100132. Epub 2021 Apr 6.

Authors

Rafał Wysokiński¹, Wiktor Zierkiewicz¹, Mariusz Michalczyk¹, Steve Scheiner²

Affiliations

¹ Faculty of Chemistry, Wrocław University of Science and Technology, Wybrzeże Wyspiańskiego 27, 50-370, Wrocław, Poland.
² Department of Chemistry and Biochemistry, Utah State University Logan, Utah, 84322-0300, United States.

PMID: 33719162
DOI: 10.1002/cphc.202100132

Abstract

Planar (HgCl₃ )^- anions are stacked fairly closely together in a slipped parallel arrangement within several crystal structures. Quantum chemical analysis shows evidence of strong noncovalent spodium bonds between the Hg π-hole of one unit and the Cl atom of an adjacent unit. Anion⋅⋅⋅anion spodium bonds work in tandem with crystal packing forces.

Keywords: electrostatic potential; energy decomposition; noncovalent interactions; solvent effects; π-hole.

Publication types

Research Support, Non-U.S. Gov't

Abstract

Publication types

Grants and funding