On the existence of CO32- microsolvated clusters: a theoretical study.
Phys Chem Chem Phys
; 25(20): 14046-14055, 2023 May 24.
Article
em En
| MEDLINE
| ID: mdl-37161655
ABSTRACT
Microsolvated clusters of multiply charged anions play a crucial role in atmospheric chemistry and some of them were previously registered experimentally. At the same time, there are no experimental observations of [CO3·(H2O)n]2-. The reasons for this may be related to the thermodynamical or kinetical instability of microsolvated CO32- toward autoionization or autoprotonation processes. In this study we theoretically investigate the potential stability of the [CO3·(H2O)n]2- microsolvated clusters from both perspectives - thermodynamic and kinetic - and we claim they are stable toward autoionization and kinetically semi-stable toward autoprotonation. In addition, the behaviour of CO32- anions in bulk water solvent was analysed to highlight important precautions for synthetic purposes.
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Coleções:
01-internacional
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MEDLINE
Idioma:
En
Ano de publicação:
2023
Tipo de documento:
Article