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

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Acelas N.
Flórez E.
Hadad C.
Merino G.
Restrepo A.

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TY - GEN T1 - A Comprehensive Picture of the Structures, Energies, and Bonding in [SO4(H2O)n]2-, n = 1-6 AU - Acelas N. AU - Flórez E. AU - Hadad C. AU - Merino G. AU - Restrepo A. UR - http://hdl.handle.net/11407/5756 PB - American Chemical Society 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. Copyright © 2019 American Chemical Society. ER - @misc{11407_5756, author = {Acelas N. and Flórez E. and Hadad C. and Merino G. and Restrepo A.}, title = {A Comprehensive Picture of the Structures, Energies, and Bonding in [SO4(H2O)n]2-, n = 1-6}, year = {}, 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. Copyright © 2019 American Chemical Society.}, url = {http://hdl.handle.net/11407/5756} }RT Generic T1 A Comprehensive Picture of the Structures, Energies, and Bonding in [SO4(H2O)n]2-, n = 1-6 A1 Acelas N. A1 Flórez E. A1 Hadad C. A1 Merino G. A1 Restrepo A. LK http://hdl.handle.net/11407/5756 PB American Chemical Society 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. Copyright © 2019 American Chemical Society. OL Spanish (121)
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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. Copyright © 2019 American Chemical Society.
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http://hdl.handle.net/11407/5756
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