On the existence of CO 3 2- microsolvated clusters: a theoretical study.

Autor: Rublev P; Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322, USA. a.i.boldyrev@usu.edu., Tkachenko NV; Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322, USA. a.i.boldyrev@usu.edu., Dub PA; Schrödinger Inc., San Diego, California 92121, USA., Boldyrev AI; Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322, USA. a.i.boldyrev@usu.edu.
Jazyk: angličtina
Zdroj: Physical chemistry chemical physics : PCCP [Phys Chem Chem Phys] 2023 May 24; Vol. 25 (20), pp. 14046-14055. Date of Electronic Publication: 2023 May 24.
DOI: 10.1039/d3cp00955f
Abstrakt: 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 [CO 3 ·(H 2 O) n ] 2- . The reasons for this may be related to the thermodynamical or kinetical instability of microsolvated CO 3 2- toward autoionization or autoprotonation processes. In this study we theoretically investigate the potential stability of the [CO 3 ·(H 2 O) 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 CO 3 2- anions in bulk water solvent was analysed to highlight important precautions for synthetic purposes.
Databáze: MEDLINE
Externí odkaz: