A Comprehensive Picture of the Structures, Energies, and Bonding in [SO(HO)], =1-6.

Clicks: 377
ID: 47437
2019
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Abstract
Two stochastic methods in conjunction with ab initio optimizations and characterizations at high levels of theory were used to explore the potential energy surfaces (PES) 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 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.
Reference Key
acelas2019athe Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Acelas, Nancy Y;Florez, Elizabeth;Hadad, Cacier Zilahy;Merino, Gabriel;Restrepo, Albeiro;
Journal the journal of physical chemistry a
Year 2019
DOI
10.1021/acs.jpca.9b07033
URL
Keywords
aquaporin chloride-hydrogen antiporters na/h exchangers type i collagen ph gradient

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