A Comprehensive Picture of the Structures, Energies, and Bonding in [SO(HO)], =1-6.
Clicks: 240
ID: 47437
2019
Two stochastic methods in conjunction with ab initio optimizations and characterizations at high levels of theory were used to explore the potential energy surfaces (PES) for the microsolvation of (SO4)2- with up to six explicit water molecules. At least three water molecules are needed to stabilize the Coulomb repulsion that prevents existence of isolated (SO4)2-. The formal charge in (SO4)2- is strong enough to induce water dissociation and subsequent microsolvation of the resulting (HSO4)-, OH- ionic pair. Hydrogen bonds characterized as having complex contributions from covalency and from ionicity are at play stabilizing [SO4(H2O})n]2- clusters. Ionicity and covalency act concomitantly rather than opposedly to strengthen both, intermolecular interactions and the resulting O-H bond in (HSO4)- after proton abstraction.
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| Authors | Acelas, Nancy Y;Florez, Elizabeth;Hadad, Cacier Zilahy;Merino, Gabriel;Restrepo, Albeiro; |
| Journal | the journal of physical chemistry a |
| Year | 2019 |
| DOI | 10.1021/acs.jpca.9b07033 |
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