Anionanion (MX3-)2 dimers (M = Zn, Cd, Hg; X = Cl, Br, I) in different environments.
Phys Chem Chem Phys
; 23(25): 13853-13861, 2021 Jun 30.
Article
en En
| MEDLINE
| ID: mdl-34156052
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.
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Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
Phys Chem Chem Phys
Asunto de la revista:
BIOFISICA
/
QUIMICA
Año:
2021
Tipo del documento:
Article
País de afiliación:
Polonia