Effect of counterions on the structure and stability of aqueous uranyl(VI) complexes. A first-principles molecular dynamics study

Inorganic Chemistry

Volumn 48, Issue 21, 2009, Pages 9977-9979

  Bühl, Michael ^a   Schreckenbach, Georg ^b   Sieffert, Nicolas ^a   Wipff, Georges ^c  

^a UNIVERSITY OF ST ANDREWS   (United Kingdom)

^b UNIVERSITY OF MANITOBA   (Canada)

^c UNIVERSITÉ LOUIS PASTEUR   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 72949120902     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic901298q     Document Type: Article

References (22)

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11. + counterion, CSD refcode DAPWUM: Mak, T. C. W.; Yip, W.-H. Inorg. Chim. Acta 1985, 109, 131.
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13. Bühl, M. Can. J. Chem. 2009, 87, 818.
14. 2fand the SI for further details.
15. Hybrid functionals can be superior to pure gradient-corrected ones when it comes to the thermochemistry of uranium, oxofluorides. See: Shamov, G. A.; Schreckenbach, G.; Vo, T. N. Chem.-Eur. J. 2007, 13, 4932.
16. 5]: Zachariasen, W. H. Acta Crystallogr. 1954, 7, 783.
17. For instance, see: Morel, F. M. M.; Hering, J. G. Principles and Applications of Aquatic. Chemistry; Wiley: New York, 1993; p 399, in which a simple expression for electrostatic interactions between ions in a dielectric continuum was used for this estimate (log K = 1.74).
18. n° values given in: Grenthe, I.; Fuger, J.; Konings, R. J. M.; Lemire, R. J.; Müller, A. B.; Nguyen-Trung, C.; Wanner, H. Chemical Thermodynamics Vol. 1: Chemical Thermodynamics of Uranium; Wanner, H., Forest, I., Eds.; Elsevier: Amsterdam, The Netherlands, 1992.
19. Moll, H.; Reich, T.; Szabo, A. Radiochim. Acta 2000, 88, 411.
20. Clark, D. L.; Conradson, S. D.; Donohoe, R. J.; Keogh, D. W.; Morris, D. E.; Palmer, P. D.; Rogers, R. D.; Tait, C. T. Inorg. Chem. 1999, 38, 1456.
21. Shamov, G. A.; Schreckenbach, G. J. Am. Chem. Soc, 2008, 130, 13735.
22. For example, see: Marx, D.; Tuckerman, M. E.; Hutter, J.; Parrinello, M. Nature 1999, 397, 601.