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A Comprehensive Picture of the Structures, Energies, and Bonding in [SO4(H2O)n]2-, n = 1-6
dc.creator | Acelas N. | |
dc.creator | Flórez E. | |
dc.creator | Hadad C. | |
dc.creator | Merino G. | |
dc.creator | Restrepo A. | |
dc.date | 2019 | |
dc.date.accessioned | 2020-04-29T14:53:54Z | |
dc.date.available | 2020-04-29T14:53:54Z | |
dc.identifier.issn | 10895639 | |
dc.identifier.uri | http://hdl.handle.net/11407/5756 | |
dc.description | 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. Copyright © 2019 American Chemical Society. | |
dc.language.iso | eng | |
dc.publisher | American Chemical Society | |
dc.relation.isversionof | https://www.scopus.com/inward/record.uri?eid=2-s2.0-85073095320&doi=10.1021%2facs.jpca.9b07033&partnerID=40&md5=c2033e43ea187133b7da8c520602ac92 | |
dc.source | Journal of Physical Chemistry A | |
dc.subject | Hydrogen bonds | |
dc.subject | Potential energy | |
dc.subject | Quantum chemistry | |
dc.subject | Stochastic systems | |
dc.subject | Ab initio computations | |
dc.subject | Coulomb repulsions | |
dc.subject | Explicit water molecules | |
dc.subject | Intermolecular interactions | |
dc.subject | Proton abstraction | |
dc.subject | Stochastic methods | |
dc.subject | Water dissociation | |
dc.subject | Water molecule | |
dc.subject | Molecules | |
dc.title | A Comprehensive Picture of the Structures, Energies, and Bonding in [SO4(H2O)n]2-, n = 1-6 | |
dc.type | Article | eng |
dc.rights.accessrights | info:eu-repo/semantics/restrictedAccess | |
dc.publisher.program | Facultad de Ciencias Básicas | |
dc.identifier.doi | 10.1021/acs.jpca.9b07033 | |
dc.relation.citationvolume | 123 | |
dc.relation.citationissue | 40 | |
dc.relation.citationstartpage | 8650 | |
dc.relation.citationendpage | 8656 | |
dc.publisher.faculty | Facultad de Ciencias Básicas | |
dc.affiliation | Acelas, N., Grupo de Materiales Con Impacto, Matandmpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia; Flórez, E., Grupo de Materiales Con Impacto, Matandmpac, Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, Colombia; Hadad, C., Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia; Merino, G., Departamento de Física Aplicada, Centro de Investigación y de Estudios Avanzados, Unidad Mérida Km 6 Antigua Carretera A Progreso, Apdo. Postal 73 Cordemex, 97310, Mérida, Yuc, Mexico; Restrepo, A., Instituto de Química, Universidad de Antioquia UdeA, Calle 70 No. 52-21, Medellín, Colombia | |
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dc.type.version | info:eu-repo/semantics/publishedVersion | |
dc.type.driver | info:eu-repo/semantics/article |
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