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Updated: Aug 7, 2026
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
On the use of ligand field parameters in the study of coordinated water molecules in Eu3+ complexes
R Q Albuquerque1, R O Freire, O L Malta
1Department of Chemistry and Biochemistry, Universität Bern, Freiestr. 3, 3012 Bern, Switzerland. rodrigo@iac.unibe.ch
Abstract:
A new methodology is proposed by which the number of coordinated water molecules, n, can be estimated in Eu(3+) complexes. It is based on a comparison between the theoretical and experimental Stark levels, the former being calculated by assuming that n varies from 0 to 4 and predicting the so-called ligand field parameters, . The methodology, initially developed in the study of the Eu(pya)(3).nH(2)O complex, has been applied successfully to beta-diketonate complexes of Eu(3+), for which crystallographic and luminescence data are available.
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