Scientific article

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

Published inThe journal of physical chemistry. A, vol. 108, no. 23, p. 5091-5099
Publication date2004

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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Citation (ISO format)
BRYNDA, Marcin, WESOLOWSKI, Tomasz Adam, WOJCIECHOWSKI, Kamil. Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene Complexes. In: The journal of physical chemistry. A, 2004, vol. 108, n° 23, p. 5091–5099. doi: 10.1021/jp049404u
ISSN of the journal1089-5639

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