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

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Published in Journal of Physical Chemistry. A. 2004, vol. 108, no. 23, p. 5091-5099
Abstract The uranyl salophene complex and its co-complexes with several anions (H[2]PO[4][-], HSO[4][-], NO[2][-], OH[-], Cl[-], F[-]) in the gas phase are investigated theoretically. Equilibrium geometries of relevant species and complexation-induced structural changes are discussed. The [13]C 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 H[2]PO[4][-], 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 H[2]PO[4][-] complexation is discussed.
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BRYNDA, Marcin, WESOLOWSKI, Tomasz Adam, WOJCIECHOWSKI, Kamil. Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene Complexes. In: Journal of Physical Chemistry. A, 2004, vol. 108, n° 23, p. 5091-5099. https://archive-ouverte.unige.ch/unige:3711

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Deposited on : 2009-10-06

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