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

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.