A Comprehensive Picture of the Structures, Energies, and Bonding in [SO4(H2O)n]2-, n = 1-6
Date
Authors
Journal Title
Journal ISSN
Volume Title
Publisher
American Chemical Society
Facultad de Ciencias Básicas
Facultad de Ciencias Básicas
Facultad de Ciencias Básicas
Facultad de Ciencias Básicas
Abstract
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.
Keywords
Hydrogen bonds, Potential energy, Quantum chemistry, Stochastic systems, Ab initio computations, Coulomb repulsions, Explicit water molecules, Intermolecular interactions, Proton abstraction, Stochastic methods, Water dissociation, Water molecule, Molecules