NDLI: The importance of second shell effects in the simulation of hydrated $Sr^{2+}$ hydroxide complexes

Content Provider	World Health Organization (WHO)-Global Index Medicus
Author	Kaltsoyannis, Nikolas Makkos, Eszter Kerridge, Andrew
Description	Author Affiliation: Makkos E ( Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, UK. a.kerridge@lancaster.ac.uk n.kaltsoyannis@ucl.ac.uk.)
Abstract	Density functional theory at the meta-GGA level is employed to study the microsolvation of $Sr^{2+}$ hydroxides, in order to establish likely candidate species for the interaction of nuclear fission-generated strontium with corroded Magnox fuel cladding in high pH spent nuclear fuel storage ponds. A combination of the COSMO continuum solvation model and one or two shells of explicit water molecules is employed. Inclusion of only a single explicit solvation shell is unsatisfactory; open regions are present in the strontium coordination shell which would not exist in real aqueous complexes, and many optimised structures possess unavoidable energetic instabilities. Incorporation of a second shell of explicit waters, however, yields energetically minimal structures without open regions in the first strontium coordination shell. The most stable systems with one, two or three hydroxide ions are all 6-coordinated with a distorted trigonal antiprismatic geometry, whereas systems with four $OH^{−}$ ions have a most stable coordination number of five. Transformation, via a proton transfer mechanism, from one coordination mode to another (e.g. from a system with two hydroxides bound directly to the strontium to one in which a hydroxide ion migrates into the second coordination shell) is found to be energetically facile. It is concluded that the most likely strontium-hydroxide complexes to be found in high pH aqueous solutions are mono- and dihydroxides, and that these coexist.
ISSN	14779226
Issue Number	25
Journal	Dalton Trans.
Volume Number	44
e-ISSN	13645447
Language	English
Publisher	Royal Society of Chemistry
Publisher Date	2015-07-07
Publisher Place	Great Britain (UK)
Access Restriction	Subscribed
Subject Keyword	Chemistry
Content Type	Text
Resource Type	Article
Subject	Inorganic Chemistry

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