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

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 dactilar

Water
water
Potential energy surfaces
Molecules
energy
Protons
molecules
Hydrogen bonds
potential energy
dissociation
hydrogen bonds
protons
interactions
hydroxide ion

Citar esto

Acelas, Nancy ; Flórez, Elizabeth ; Hadad, Cacier ; Merino, Gabriel ; Restrepo, Albeiro. / A Comprehensive Picture of the Structures, Energies, and Bonding in [SO4(H2O)n]2-, n = 1-6. En: Journal of Physical Chemistry A. 2019 ; Vol. 123, N.º 40. pp. 8650-8656.
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abstract = "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.",
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A Comprehensive Picture of the Structures, Energies, and Bonding in [SO4(H2O)n]2-, n = 1-6. / Acelas, Nancy; Flórez, Elizabeth; Hadad, Cacier; Merino, Gabriel; Restrepo, Albeiro.

En: Journal of Physical Chemistry A, Vol. 123, N.º 40, 01.01.2019, p. 8650-8656.

Resultado de la investigación: Contribución a una revistaArtículo

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T1 - A Comprehensive Picture of the Structures, Energies, and Bonding in [SO4(H2O)n]2-, n = 1-6

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AU - Restrepo, Albeiro

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AB - 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.

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