Perrhenate complexation by uranyl in traditional solvents and in ionic liquids: a joint molecular dynamics/spectroscopic study

The Journal of Physical Chemistry. B
A ChaumontG Wipff

Abstract

The complexation of perrhenate (ReO(4)(-)) anions by the uranyl (UO(2)(2+)) cation has been investigated by joint molecular dynamics simulations and spectroscopic (UV-vis, TRLFS, and EXAFS) studies in aqueous solution, acetonitrile, and three ionic liquids (ILs), namely, [Bmi][Tf(2)N], [Me(3)BuN][Tf(2)N], and [Bu(3)MeN][Tf(2)N] that are based on the same Tf(2)N(-) anion (bis(trifluoromethylsulfonyl)imide) and either Bmi(+) (1-butyl,3-methylimidazolium), Me(3)BuN(+), or Bu(3)MeN(+) cations. They show that ReO(4)(-) behaves as a weak ligand in aqueous solution and as a strong ligand in acetonitrile and in the ILs. According to MD simulations in aqueous solution, the UO(2)(ReO(4))(2) complex quickly dissociates to form UO(2)(H(2)O)(5)(2+), while in acetonitrile, a stable UO(2)(ReO(4))(5)(3-) species forms from dissociated ions. In the ILs, the UO(2)(ReO(4))(n)(2-n) complexes (n = 1 to 5) remained stable along the dynamics, and to assess their relative stabilities, we computed the free energy profiles for stepwise ReO(4)(-) complexation to uranyl. In the two studied ILs, complexation is favored, leading to the UO(2)(ReO(4))(5)(3-) species in [Bmi][Tf(2)N] and to UO(2)(ReO(4))(4)(2-) in [Bu(3)MeN][Tf(2)N]. Furthermore, in both aceto...Continue Reading

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Citations

Aug 10, 2012·Inorganic Chemistry·Koichiro TakaoYasuhisa Ikeda
Oct 3, 2015·The Journal of Chemical Physics·Víctor Gómez-GonzálezLuis M Varela
Aug 30, 2014·Advanced Materials·Wei-Qun ShiZhi-Fang Chai
Sep 5, 2017·Chemistry : a European Journal·Sandrine Sauge-MerleCatherine Berthomieu
Aug 7, 2021·Chemical Reviews·Luca CapaldoMaurizio Fagnoni
Apr 16, 2020·Chemical Reviews·Yong-Lei WangMichael D Fayer

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