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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
On the existence of CO32- microsolvated clusters: a theoretical study
Pavel Rublev1, Nikolay V Tkachenko1, Pavel A Dub2
1Department of Chemistry and Biochemistry, Utah State University, Logan, Utah 84322, USA. a.i.boldyrev@usu.edu.
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)]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)]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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