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

Marcin Brynda; Tomasz A. Wesolowski; Kamil Wojciechowski

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

机译：铀酰Salophene配合物的阴离子结合亲和力的理论研究

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The uranyl salophene complex and its co-complexes with several anions (H_2PO_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_2PO_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_2PO_4~- complexation is discussed.

机译：从理论上研究了气相中的双氧铀双氧铀配合物及其与多种阴离子的共配合物（H_2PO_4〜-，HSO_4〜-，NO_2〜-，OH〜-，Cl〜-，F〜-）。讨论了相关物种的平衡几何形状和络合诱导的结构变化。在气相优化的几何结构上计算的〜（13）C NMR化学位移与实验液相结果非常吻合。优化的几何形状也与可用的晶体学数据非常吻合。这表明从理论计算得出的气相结构也可以被认为代表冷凝相。对于除H_2PO_4〜-以外的所有阴离子，计算出的气相结合能与实验络合的吉布斯自由能密切相关。讨论了溶剂在H_2PO_4〜-络合中的可能作用。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2004年第23期|共9页
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Marcin Brynda; Tomasz A. Wesolowski; Kamil Wojciechowski;
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1. Theoretical Investigation of the Anion Binding Affinities of the Uranyl Salophene Complexes [J] . Marcin Brynda, Tomasz A. Wesolowski, Kamil Wojciechowski The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2004,第23期

机译：铀酰Salophene配合物的阴离子结合亲和力的理论研究
2. A structural and theoretical investigation of equatorial cis and trans uranyl phosphinimine and uranyl phosphine oxide complexes UO2Cl2(Cy3PNH)(2) and UO2Cl2(Cy3PO)(2) [J] . Haller LJL, Kaltsoyannis N, Sarsfield MJ, Inorganic Chemistry: A Research Journal that Includes Bioinorganic, Catalytic, Organometallic, Solid-State, and Synthetic Chemistry and Reaction Dynamics . 2007,第12期

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5. Molecular Recognition of Association Processes: Assessment of Diffusional Association, Binding Pathways, and Selective Affinity in Ligand-Receptor Complexes. [D] . Roberts, Christopher Carver. 2014

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6. Anion-Binding-Induced Electrochemical Signal Transduction in Ferrocenylimidazolium: Combined Electrochemical Experimental and Theoretical Investigation [O] . Tan-Qing Weng, Yi-Fan Huang, Lou-Sha Xue, 2019

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8. sup 13 C and (sup 17)O NMR binding constant studies of uranyl carbonate complexes in near-neutral aqueous solution. Yucca Mountain Project Milestone Report 3351 [R] . Clark, D. L., Newton, T. W., Palmer, P. D., 1995

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

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