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• W2085981247 endingPage "12023" @default.
• W2085981247 startingPage "12014" @default.
• W2085981247 abstract "The stepwise addition of 1 to 4 Cl− anions to the uranyl cation has been studied via potential of mean force (PMF) calculations in the [BMI][Tf2N] ionic liquid based on the 1-butyl-3-methylimidazolium cation (BMI+) and the bis(trifluoromethylsulfonyl)imide anion (Tf2N−). According to these calculations, the four Cl− complexation reactions are favored and UO2Cl42− is the most stable chloride complex in [BMI][Tf2N]. The solvation of the different chloro-complexes is found to evolve from purely anionic (ca. 5 Tf2N− ions around UO22+) to purely cationic (ca. 8.5 BMI+ cations around UO2Cl42−), with onion-type alternation of solvent shells. We next compare the solvation of the UO2Cl42− complex to its reduced analogue UO2Cl43− in the [BMI][Tf2N] and [MeBu3N][Tf2N] liquids that possess the same anion, but differ by their cation (imidazolium BMI+ versus ammonium MeBu3N+). The overall solvation structure of both complexes is found to be similar in both liquids with a first solvation shell formed exclusively of solvent cations (about 9 BMI+ cations or 7 MeBu3N+ cations). However, a given complex is better solvated by the [BMI][Tf2N] liquid, due to hydrogen bonding interactions between Cl− ligands and imidazolium-ring C−H protons. According to free energy calculations, the gain in solvation energy upon reduction of UO2Cl42− to UO2Cl43− is found to be larger in [BMI][Tf2N] than in [MeBu3N][Tf2N], which is fully consistent with recent experimental results (Inorg. Chem. 2006, 45, 10419)." @default.
• W2085981247 created "2016-06-24" @default.
• W2085981247 creator A5031958339 @default.
• W2085981247 creator A5078784153 @default.
• W2085981247 date "2008-08-28" @default.
• W2085981247 modified "2023-09-25" @default.
• W2085981247 title "Chloride Complexation by Uranyl in a Room Temperature Ionic Liquid. A Computational Study" @default.
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• W2085981247 doi "https://doi.org/10.1021/jp8031447" @default.
• W2085981247 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/18754633" @default.
• W2085981247 hasPublicationYear "2008" @default.
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