A Comprehensive Picture of the Structures, Energies, and Bonding in [SO4(H2O)n]2-, n = 1-6

Nancy Acelas, Elizabeth Flórez, Cacier Hadad, Gabriel Merino, Albeiro Restrepo

Resultado de la investigación: Contribución a una revistaArtículo

2 Citas (Scopus)

Resumen

Two stochastic methods in conjunction with ab initio computations were used to explore the potential energy surfaces 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 the 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.

Idioma originalInglés
Páginas (desde-hasta)8650-8656
Número de páginas7
PublicaciónJournal of Physical Chemistry A
Volumen123
N.º40
DOI
EstadoAceptada/en prensa - 1 ene 2019

Huella Profundice en los temas de investigación de 'A Comprehensive Picture of the Structures, Energies, and Bonding in [SO<sub>4</sub>(H<sub>2</sub>O)<sub>n</sub>]<sup>2-</sup>, n = 1-6'. En conjunto forman una huella única.

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