A Comprehensive Picture of the Structures, Energies, and Bonding in [SO4(H2O)n]2-, n = 1-6
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 i...
- Autores:
- Tipo de recurso:
- Fecha de publicación:
- 2019
- Institución:
- Universidad de Medellín
- Repositorio:
- Repositorio UDEM
- Idioma:
- eng
- OAI Identifier:
- oai:repository.udem.edu.co:11407/5756
- Acceso en línea:
- http://hdl.handle.net/11407/5756
- Palabra clave:
- 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
- Rights
- License
- http://purl.org/coar/access_right/c_16ec
| Summary: | 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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