Role of aliphatic and phenolic hydroxyl groups in uranyl complexation by humic substances

Inorganica Chimica Acta

Volumn 362, Issue 8, 2009, Pages 2542-2550

  Kremleva, Alena ^a   Krüger, Sven ^a   Rösch, Notker ^a  

^a TECHNICAL UNIVERSITY OF MUNICH   (Germany)

Author keywords

Actinides; Alcohol; DFT; Humic acids; Phenol; Uranyl

Indexed keywords

ACTINIDES; ALCOHOLS; LIGANDS; ORGANIC ACIDS; PHENOLS;

ALIPHATIC HYDROXYL GROUPS; COMPLEXATION MECHANISMS; ENVIRONMENTAL CONDITIONS; HUMIC ACID; LOADING CAPACITIES; PHENOLIC HYDROXYL GROUP; PHENOLIC OH GROUP; URANYL;

URANIUM COMPOUNDS;

EID: 64949182064     PISSN: 00201693     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.ica.2008.11.021     Document Type: Article

References (63)

1. Choppin G.R. Radiochim. Acta 44/45 (1988) 23
2. Dozol M., and Hagemann R. Pure. Appl. Chem. 65 (1993) 1081
3. Silva R.J., and Nitsche H. Radiochim. Acta 70 (1995) 377
4. Denecke M.A. Coord. Chem. Rev. 250 (2006) 730
5. Schmeide K., Reich T., and Sachs S. Inorg. Chim. Acta 359 (2006) 237
6. Schmeide K., Sachs S., Bubner M., Reich T., Heise K.H., and Bernhard G. Inorg. Chim. Acta 351 (2003) 133
7. Vallet V., Moll H., Wahlgren U., Szabó Z., and Grenthe I. Inorg. Chem. 42 (2003) 1982
8. Rossberg A., Baraniak L., Reich T., Hennig C., Bernhard G., and Nitsche H. Radiochim. Acta 88 (2000) 593
9. Denecke M.A., Reich T., Pompe S., Bubner M., Heise K.H., Nitsche H., Allen P.G., Bucher J.J., Edelstein N.M., and Shuh D.K. J. Phys. IV 7 (1997) C2:637
10. Sachs S., Schmeide K., Reich T., Brendler V., Heise K.H., and Bernhard G. Radiochim. Acta 93 (2005) 17
11. Szabó Z., Moll H., and Grenthe I. J. Chem. Soc., Dalton Trans. 18 (2000) 3158
12. Morgenstern M., Klenze R., and Kim J.I. Radiochim. Acta 88 (2000) 7
13. Pompe S., Schmeide K., Bubner M., Geipel G., Heise K.H., Bernhard G., and Nitsche H. Radiochim. Acta 88 (2000) 553
14. Moll H., Geipel G., Reich T., Bernhard G., Fanghänel Th., and Grenthe I. Radiochim. Acta 91 (2003) 11
15. Pasilis S.P., and Pemberton J.E. Inorg. Chem. 42 (2003) 6793
16. Quilès F., and Burneau A. Vib. Spectrosc. 18 (1998) 61
17. In: Stevenson F.J. (Ed). Humus Chemistry: Genesis, Composition, Reactions (1994), John Wiley & Sons, Inc., New York
18. Choppin G.R., and Allard B. In: Freeman A.J., and Keller C. (Eds). Handbook on the Physics and Chemistry of the Actinides (1985), Elsevier, Amsterdam 407
19. Nguyen-Trung C., Palmer D.A., Begun G.M., Peiffert C., and Mesmer R.E.J. J. Solution Chem. 29 (2000) 101
20. Lagrange P., Schneider M., and Lagrange J. J. Chem. Phys. 95 (1998) 2280
21. Günther A., Geipel G., and Bernhard G. Polyhedron 26 (2007) 59
22. Sachs S., and Bernhard G. Radiochim. Acta 93 (2005) 141
23. Wahlgren U., Moll H., Grenthe I., Schimmelpfennig B., Maron L., Vallet V., and Gropen O. J. Phys. Chem. A 103 (1999) 8257
24. Vallet V., Wahlgren U., Schimmelpfennig B., Szabó Z., and Grenthe I. J. Am. Chem. Soc. 123 (2001) 11999
25. Bolvin H., Wahlgren U., Moll H., Reich T., Geipel G., Fanghänel Th., and Grenthe I. J. Phys. Chem. A 105 (2001) 11441
26. Schlosser F., Krüger S., and Rösch N. Inorg. Chem. 45 (2006) 1480
27. Pepper M., and Bursten B.E. Chem. Rev. 91 (1991) 719
28. Rösch N., Krüger S., Mayer M., and Nasluzov V.A. In: Seminario J.M. (Ed). Recent Developments and Applications of Modern Density Functional Theory (1996), Elsevier, Amsterdam 497
29. Rösch N., Matveev A.V., Nasluzov V.A., Neyman K.M., Moskaleva L., and Krüger S. In: Schwerdtfeger P. (Ed). Relativistic Electronic Structure Theory-Applications (2004), Elsevier, Amsterdam 676
30. Schreckenbach G., Hay P.J., and Martin R.L.J. Comp. Chem. 20 (1999) 70
31. Vallet V., Macak P., Wahlgren U., and Grenthe I. Theor. Chem. Acc. 115 (2006) 145
32. Privalov T., Schimmelpfennig B., Wahlgren U., and Grenthe I. J. Phys. Chem. A 107 (2003) 587
33. Spencer S., Gagliardi L., Handy N.C., Ioannou A.G., Skylaris C.K., Willets A., and Simper A.M. J. Phys. Chem. A 103 (1999) 1831
34. Fleig T., Jensen H.J., Olsen J., and Visscher L. J. Chem. Phys. 124 (2006) 104106
35. Vallet V., Wahlgren U., Schimmelpfennig B., Moll H., Szabó Z., and Grenthe I. Inorg. Chem. 40 (2001) 3516
36. Fuchs M.S.K., Shor A.M., and Rösch N. Int. J. Quantum Chem. 86 (2002) 487
37. Krüger S., Schlosser F., Ray R.S., and Rösch N. In: Simos T., and Maroulis G. (Eds). Lecture Series on Computer and Computational Sciences (2006), Koninklijke Brill NV, Leiden 904
38. Dunlap B.I., and Rösch N. Adv. Quantum Chem. 21 (1990) 317
39. T. Belling, T. Grauschopf, S. Krüger, F. Nörtemann, M. Staufer, M. Mayer, V.A. Nasluzov, U. Birkenheuer, A. Hu, A.V. Matveev, A.M. Shor, M.S.K. Fuchs-Rohr, K.M. Neyman, D.I. Ganyushin, T. Kerdcharoen, A. Woiterski, A.B. Gordienko, S. Majumder, N. Rösch, paragauss, Version 3.0, Technische Universität München, 2004.
40. Häberlen O.D., and Rösch N. Chem. Phys. Lett. 199 (1992) 491
41. Douglas M., and Kroll N.M. Ann. Phys. 82 (1974) 89
42. Jansen G., and Hess B.A. Phys. Rev. A 39 (1989) 6016
43. Mayer M., Krüger S., and Rösch N. J. Chem. Phys. 115 (2001) 4411
44. García-Hernández M., Lauterbach C., Krüger S., Matveev A., and Rösch N. J. Comp. Chem. 23 (2002) 834
45. Vosko S.H., Wilk L., and Nusair M. Can. J. Phys. 58 (1980) 1200
46. Ziegler T. Chem. Rev. 91 (1991) 651
47. Becke A.D. Phys. Rev. A 38 (1988) 3098
48. Perdew J.P. Phys. Rev. B 33 (1986) 8822
49. Görling A., Trickey S.B., Gisdakis P., and Rösch N. In: Brown J., and Hoffman P. (Eds). Topics in Organometallic Chemistry (1999), Springer, Heidelberg, Germany 109
50. Minami T., and Matsuoka O. Theoret. Chim. Acta 90 (1995) 27
51. Van Duijneveldt F.B. IBM Res. Rep. (1971) RJ945
52. Huzinaga S., Andzelm J., Klobukowski M., Radzio-Andzelm E., Sakai Y., and Tatewaki H. Gaussian Basis Sets for Molecular Calculations (1984), Elsevier, Amsterdam (O: d exponent 1.15; C: d exponent 0.60)
53. Frisch M.J., Pople J.A., and Binkley J.S. J. Chem. Phys. 80 (1984) 3265 (H: p exponent 1.0)
54. Klamt A., and Schürmann G. J. Chem. Soc., Perkin Trans. 2 (1993) 799
55. Andzelm J., Kölmel C., and Klamt A. J. Chem. Phys. 103 (1995) 9312
56. Barone V., and Cossi M. J. Phys. Chem. A 102 (1988) 1995
57. Amovilli C., Barone V., Cammi R., Cances E., Cossi M., Mennucci B., Pomelli C.S., and Tomasi J. J. Adv. Quantum Chem. 32 (1998) 227
58. Bondi A. J. Phys. Chem. 68 (1964) 441
59. Pasqual-Ahuir J.L., and Silla E. J. Comput. Chem. 11 (1990) 1047
60. Silla E., Tuñón I., and Pasqual-Ahuir J.L. J. Comput. Chem. 12 (1991) 1077
61. McQuarrie D.A., and Simon J.D. Molecular Thermodynamics (1999), University Science Books, Sausalito
62. Huheey J.E. Inorganic Chemistry: Principles of Structure and Reactivity. 3rd ed. (1983), Harper and Row, New York
63. I. Grenthe, J. Fuger, R.J. Lemire, A.B. Muller, C. Nguyen-Trung, H. Wanner, NED-TDB Chemical Thermodynamics of Uranium, Nuclear Energy Agency, Organization for Economic Cooperation and Development, Elsevier Science, Amsterdam, 1992.