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

doi:10.1021/acs.jpca.9b07033

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

Producción científica: Contribución a una revista › Artículo › revisión exhaustiva

13 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 original	Inglés
Páginas (desde-hasta)	8650-8656
Número de páginas	7
Publicación	Journal of Physical Chemistry A
Volumen	123
N.º	40
DOI	https://doi.org/10.1021/acs.jpca.9b07033
Estado	Aceptada/en prensa - 1 ene. 2019

Tipos de productos de Minciencias

Artículo A2 - Q2

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10.1021/acs.jpca.9b07033

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http://www.scopus.com/inward/record.url?scp=85073095320&partnerID=8YFLogxK

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

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.",

author = "Nancy Acelas and Elizabeth Fl{\'o}rez and Cacier Hadad and Gabriel Merino and Albeiro Restrepo",

note = "Funding Information: Partial funding for this project was provided by Univ. de Antioquia via Estrategia para la sostenibilidad and by Univ. de Medell{\'i}n. The work in Mexico was supported by Conacyt (Grant Nos. CB-2015-252356 and SEP-Cinvestav-2018-57). Publisher Copyright: Copyright {\textcopyright} 2019 American Chemical Society.",

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

AU - Acelas, Nancy

AU - Flórez, Elizabeth

AU - Hadad, Cacier

AU - Merino, Gabriel

AU - Restrepo, Albeiro

N1 - Funding Information: Partial funding for this project was provided by Univ. de Antioquia via Estrategia para la sostenibilidad and by Univ. de Medellín. The work in Mexico was supported by Conacyt (Grant Nos. CB-2015-252356 and SEP-Cinvestav-2018-57). Publisher Copyright: Copyright © 2019 American Chemical Society.

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N2 - 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.

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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