Work

Anion⋯anion (MX 3 − ) 2 dimers (M = Zn, Cd, Hg; X = Cl, Br, I) in different environments

Year: 2021

Type: article

Abstract: The possibility that MX3- anions can interact with one another is assessed via ab initio calculations in gas phase as well as in aqueous and ethanol solution. A pair of such anions can engage in two different dimer types. In the bridged configuration, two X atoms engage with two M atoms in a rhomboid structure with four equal M-X bond lengths. The two monomers retain their identity in the stacked geometry which contains a pair of noncovalent MX interactions. The relative stabilities of these two structures depend on the nature of the central M atom, the halogen substituent, and the presence of solvent. The interaction and binding energies are fairly small, generally no more than 10 kcal mol-1. The large electrostatic repulsion is balanced by a strong attractive polarization energy.

Source: Physical Chemistry Chemical Physics

DOI: 10.1039/d1cp01502h

Authors: Rafał Wysokiński, Wiktor Zierkiewicz, Mariusz Michalczyk, Steve Scheiner

Institutions: Wrocław University of Science and Technology, Utah State University

Language: English

Topic: Crystallography and molecular interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: hybrid

Funder: Ministerstwo Edukacji i Nauki

Award: G6643893230