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

Article Article scientifique Article Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene Complexes eng 2004 author Brynda Marcin 29229 author Wesolowski Tomasz Adam 92358 author Wojciechowski Kamil 547045 5091-5099 10.1021/jp049404u 1089-5639 http://pubs.acs.org/cgi-bin/article.cgi/jpcafh/2004/108/i23/pdf/jp049404u.pdf 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. Dewey 540 38 Département de chimie physique 142 false 689 Groupe Wesolowski The journal of physical chemistry. A 108 23 Faculté des sciences / Section de chimie et biochimie / Département de chimie physique

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Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene Complexes	The journal of physical chemistry. A			2004	681	0

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Wojciechowski, Kamil