INVESTIGADORES
AUCAR Gustavo Adolfo
artículos
Título:
Microsolvation of Sr2+, Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings
Autor/es:
VELÁSQUEZ, ANGIE; CHAMORRO, YULY; MALDONADO, ALEJANDRO; AUCAR, GUSTAVO; RESTREPO, ALBEIRO
Revista:
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Editorial:
JOHN WILEY & SONS INC
Referencias:
Año: 2021 vol. 121
ISSN:
0020-7608
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.