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On the combined use of discrete solvent models and continuum descriptions of solvent effects in ligand exchange reactions: a case study of the uranyl(VI) aquo ion
KTH, School of Chemical Science and Engineering (CHE), Chemistry, Inorganic Chemistry.
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2009 (English)In: Theoretical Chemistry accounts, ISSN 1432-881X, E-ISSN 1432-2234, Vol. 124, no 5-6, 377-384 p.Article in journal (Refereed) Published
Abstract [en]

Modeling of the solvent is important when using quantum chemical methods for the assignment of mechanisms from experimental studies of the exchange of water between metal aquo ions and the bulk solvent. In the present study, we have investigated if and how the mechanisms for water exchange in the UO2(OH2)(5)(2+)-H2O system is affected by the choice of chemical models for the second coordination sphere and physical models for describing the cavity in conductor-like polarizable continuum (CPCM) models. In the first case, we have compared models with one and five waters in the second coordination sphere. For both models, we have compared cavities in which each atom is assigned one spherical cavity and one in which the water molecules are described by a single spherical cavity (the United Atom model). There are significant differences in the relative energy of dissociative and associative intermediates; however, they are not large enough to affect the conclusion that the water exchange proceeds through an associative/interchange mechanism.

Place, publisher, year, edition, pages
2009. Vol. 124, no 5-6, 377-384 p.
Keyword [en]
Actinide, Quantum chemistry, Solvent models, Water exchange
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-32787DOI: 10.1007/s00214-009-0627-8ISI: 000271539400008Scopus ID: 2-s2.0-77949875460OAI: oai:DiVA.org:kth-32787DiVA: diva2:412955
Funder
Swedish Research Council
Note
QC 20110427Available from: 2011-04-27 Created: 2011-04-20 Last updated: 2017-12-11Bibliographically approved

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