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Molecules 2018, 23(12), 3237;

Hydration and Ion Pair Formation in Aqueous Lu3+- Solution

Medizinische Fakultät der TU Dresden, Institut für Virologie im MTZ, Fiedlerstr. 42, 01307 Dresden, Germany
Technische Universität Bergakademie Freiberg, Institut für Theoretische Physik, Leipziger Str. 23, 09596 Freiberg, Germany
Author to whom correspondence should be addressed.
Received: 19 November 2018 / Revised: 3 December 2018 / Accepted: 3 December 2018 / Published: 7 December 2018
(This article belongs to the Special Issue Raman Spectroscopy: A Spectroscopic 'Swiss-Army Knife')
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Aqueous solutions of Lu3+- perchlorate, triflate and chloride were measured by Raman spectroscopy. A weak, isotropic mode at 396 cm−1 (full width at half height (fwhh) at 50 cm−1) was observed in perchlorate and triflate solutions. This mode was assigned to the totally symmetric stretching mode of [Lu(OH2)8]3+, ν1LuO8. In Lu(ClO4)3 solutions in heavy water, the ν1LuO8 symmetric stretch of [Lu(OD2)8]3+ appears at 376.5 cm−1. The shift confirms the theoretical isotopic effect of this mode. In the anisotropic scattering of aqueous Lu(ClO4)3, five bands of very low intensity were observed at 113 cm−1, 161.6 cm−1, 231 cm−1, 261.3 cm−1 and 344 cm−1. In LuCl3 (aq) solutions measured over a concentration range from 0.105–3.199 mol·L−1 a 1:1 chloro-complex was detected. Its equilibrium concentration, however, disappeared rapidly with dilution and vanished at a concentration < 0.5 mol·L−1. Quantitative Raman spectroscopy allowed the detection of the fractions of [Lu(OH2)8]3+, the fully hydrated species and the mono-chloro complex, [Lu(OH2)7Cl]2+. In a ternary LuCl3/HCl solution, a mixtrure of chloro-complex species of the type [Lu(OH2)8−nCln]+3−n (n = 1 and 2) were detected. DFT geometry optimization and frequency calculations are reported for Lu3+- water cluster in vacuo and with a polarizable dielectric continuum (PC) model including the bulk solvent implicitly. The bond distance and angle for [Lu(OH2)8]3+ within the PC are in good agreement with data from structural experiments. The DFT frequencies for the Lu-O modes of [Lu(OH2)8]3+ and its deuterated analog [Lu(OD2)8]3+ in a PC are in fair agreement with the experimental ones. The calculated hydration enthalpy of Lu3+ (aq) is slightly lower than the experimental value. View Full-Text
Keywords: Raman spectroscopy; Lu(ClO4)3; Lu(CF3SO3)3 and LuCl3 solutions in H2O and D2O; Lu3+- hydration; Lu-O skeleton modes; monochloro complex of Lu3+; DFT calculations of [Lu(OH2)8]3+; polarizable dielectric continuum model Raman spectroscopy; Lu(ClO4)3; Lu(CF3SO3)3 and LuCl3 solutions in H2O and D2O; Lu3+- hydration; Lu-O skeleton modes; monochloro complex of Lu3+; DFT calculations of [Lu(OH2)8]3+; polarizable dielectric continuum model

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Rudolph, W.; Irmer, G. Hydration and Ion Pair Formation in Aqueous Lu3+- Solution. Molecules 2018, 23, 3237.

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