Microsolvation of Sr2+ , Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings
An exhaustive exploration using non–relativistic and four–component relativistic formalisms of the potential energy surfaces for the microsolvation of Sr2+, Ba2+ with up to n = 6 water molecules is presented in this work. A multitude of well defined local minima stabilized by cation ⋯ water and by w...
| Autores: | , , , , |
|---|---|
| Formato: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2021 |
| País: | Argentina |
| Recursos: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/148688 |
| Acesso em linha: | http://hdl.handle.net/11336/148688 |
| Access Level: | acceso abierto |
| Palavra-chave: | BONDING INTERACTIONS MICROSOLVATION NUCLEAR MAGNETIC SHIELDINGS RELATIVISTIC EFFECTS https://purl.org/becyt/ford/1.3 https://purl.org/becyt/ford/1 |
| Resumo: | An exhaustive exploration using non–relativistic and four–component relativistic formalisms of the potential energy surfaces for the microsolvation of Sr2+, Ba2+ with up to n = 6 water molecules is presented in this work. A multitude of well defined local minima stabilized by cation ⋯ water and by water ⋯ water interactions are found. Cation ⋯ water contacts transcend the electrostatic interactions of simplistic ionic bonding. The formal charge causes a chaotropic effect in the structure of the solvent affecting water to water hydrogen bonds and inducing water dissociation and microsolvation of the resulting H+, OH− ions in extreme cases. Relativistic effects are close to 0.7% or smaller in geometries and electronic energies, but they are around 27% for shieldings of Ba2+ clusters. The nuclei of the central cations are deshielded (around 10% in going from (Formula presented.) to (Formula presented.)) due to microsolvation. |
|---|