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Chaumont A, Engler E, Wipff G: Uranyl and strontium salt solvation in room-temperature ionic liquids. Inorg Chem. 2003 Aug 25;42(17):5348-56.
A molecular dynamics investigation.. Using molecular dynamics simulations, we compare the solvation of uranyl and strontium nitrates and uranyl chlorides in two room-temperature ionic liquids (ILs): [BMI][PF (6)] based on 1-butyl-3-methylimidazolium (+),PF (6)(-) and [EMI][TCA] based on 1-ethyl-3-methylimidazolium (+),AlCl (4)(-). Both dissociated M (2+),2NO (3)(-) and associated M (NO (3))(2) states of the salts are considered for the two cations, as well as the UO (2) Cl (2) and UO (2) Cl (4)(2)(-) uranyl complexes. In a [BMI][PF (6)] solution, the "naked" UO (2)(2+) and Sr (2+) ions are surrounded by 5.8 and 10.1 F atoms, respectively. The first-shell PF (6)(-) anions rotate markedly during the dynamics and are coordinated, on the average, monodentate to UO (2)(2+) and bidentate to Sr (2+). In an [EMI][TCA] solution, UO (2)(2+) and Sr (2+) coordinate 5.0 and 7.4 Cl atoms of AlCl (4)(-), respectively, which display more restricted motions. Four Cl atoms sit on a least motion pathway of transfer to uranyl, to form the UO (2) Cl (4)(2)(-) complex. The free NO (3)(-) anions and the UO (2) Cl (4)(2)(-) complex are surrounded by imidazolium (+) cations ( approximately 4 and 6-9, respectively). The first shell of the M (NO (3))(2) and UO (2) Cl (2) neutral complexes is mostly completed by the anionic components of the IL, with different contributions depending on the solvent, the M (2+) cation, and its counterions. Insights into energy components of solvation are given for the different systems. |
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