Microsolvation of Sr2+, Ba2+: Structures, energies, bonding, and nuclear magnetic shieldings

Angie Velásquez, Yuly Chamorro, Alejandro Maldonado, Gustavo Aucar*, Albeiro Restrepo

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

7 Citations (Scopus)
130 Downloads (Pure)

Abstract

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.

Original languageEnglish
Article numbere26753
Number of pages14
JournalInternational Journal of Quantum Chemistry
Volume121
Issue number18
Early online date24-Jun-2021
DOIs
Publication statusPublished - 15-Sept-2021

Keywords

  • bonding interactions
  • microsolvation
  • nuclear magnetic shieldings
  • relativistic effects

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