info:eu-repo/semantics/article
Microsolvation of Sr2+ , Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings
Fecha
2021-06Registro en:
Velásquez, Angie; Chamorro, Yuly; Maldonado, Alejandro Fabián; Aucar, Gustavo Adolfo; Restrepo, Albeiro; Microsolvation of Sr2+ , Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings; John Wiley & Sons Inc; International Journal of Quantum Chemistry; 121; 18; 6-2021; 1-14
0020-7608
CONICET Digital
CONICET
Autor
Velásquez, Angie
Chamorro, Yuly
Maldonado, Alejandro Fabián
Aucar, Gustavo Adolfo
Restrepo, Albeiro
Resumen
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.