Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene Complexes

Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene Complexes

The uranyl salophene complex and its co-complexes with several anions (H2PO4 -, HSO4 -, NO2 -, OH-, Cl-, F-) in the gas phase are investigated theoretically. Equilibrium geometries of relevant species and complexation-induced structural changes are discussed. The 13C NMR chemical shifts calculated a...

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Veröffentlicht in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2004-06, Vol.108 (23), p.5091-5099
Hauptverfasser: Brynda, Marcin, Wesolowski, Tomasz A, Wojciechowski, Kamil
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creator Brynda, Marcin
Wesolowski, Tomasz A
Wojciechowski, Kamil
description The uranyl salophene complex and its co-complexes with several anions (H2PO4 -, HSO4 -, NO2 -, OH-, Cl-, F-) in the gas phase are investigated theoretically. Equilibrium geometries of relevant species and complexation-induced structural changes are discussed. The 13C NMR chemical shifts calculated at the gas-phase optimized geometry agree very well with experimental liquid-phase results. The optimized geometry agrees also very well with available crystallographic data. This indicates that the gas-phase structures derived from theoretical calculations can be considered representative also for the condensed phase. For all anions, except H2PO4 -, the calculated gas-phase binding energies correlate well with experimental Gibbs free energies of complexation. The possible role of the solvent in the case of H2PO4 - complexation is discussed.
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title Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene Complexes
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