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Title: Anion⋯anion (MX 3 ) 2 dimers (M = Zn, Cd, Hg; X = Cl, Br, I) in different environments
The possibility that MX 3 − 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 M⋯X 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.
Authors:
; ; ;
Award ID(s):
1954310
Publication Date:
NSF-PAR ID:
10326165
Journal Name:
Physical Chemistry Chemical Physics
Volume:
23
Issue:
25
Page Range or eLocation-ID:
13853 to 13861
ISSN:
1463-9076
Sponsoring Org:
National Science Foundation
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