Lanthanide cation extraction by malonamide ligands: From liquid-liquid interfaces to microemulsions. A molecular dynamics study

Physical Chemistry Chemical Physics

Volumn 7, Issue 2, 2005, Pages 264-272

  Diss, Romain ^a   Wipff, Georges ^a  

^a UNIVERSITÉ DE STRASBOURG   (France)

Author keywords

[No Author keywords available]

Indexed keywords

ACTINIDE; AMIDE; AMPHOPHILE; CARBONYL DERIVATIVE; CATION; CHELATING AGENT; CHLOROFORM; EUROPIUM; LANTHANIDE; LIGAND; MALONAMIDE; OIL; ORGANIC COMPOUND; PROPANE 1,3 DIAMIDE DERIVATIVE; UNCLASSIFIED DRUG; WATER;

ADSORPTION; AQUEOUS SOLUTION; ARTICLE; COMPLEX FORMATION; CONCENTRATION (PARAMETERS); ELECTRICITY; LIQUID; LIQUID LIQUID EXTRACTION; MICELLE; MICROEMULSION; MISCIBILITY; MOLECULAR DYNAMICS; SOLVATION; SURFACE CHARGE;

CATIONS; CHLOROFORM; COMPUTER SIMULATION; KINETICS; LANTHANOID SERIES ELEMENTS; LIGANDS; MALONATES; MODELS, MOLECULAR; MOLECULAR CONFORMATION; SOLUTIONS; WATER;

EID: 12744253479     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b410137e     Document Type: Article

References (56)

1. T. H. Siddal, J. Inorg. Nucl. Chem., 1963, 25, 883.
2. C. Musikas and H. Hubert, Solv. Extr. Ion Exch., 1987, 5, 877.
3. C. Musikas, Inorg. Chim. Acta, 1987, 140, 197.
4. L. Nigond, Thesis, Université Blaise Pascal, 1992.
5. L. Nigond, C. Musikas and C. Cuillerdier, Solv. Extr. Ion Exch., 1994, 12, 261.
6. L. Nigond, N. Condamines, P. Y. Cordier, J. Livet, C. Madic, C. Cuillerdier and C. Musikas, Sep. Sci. Technol, 1995, 30, 2075.
7. T. Nakamura and C. Miyake, Solv. Extr. Ion Exch., 1995, 13, 253.
8. C. Cuillerdier, C. Musikas and L. Nigond, Sep. Sci. Technol., 1993, 28, 155.
9. B. K. McNamara, G. J. Lumetta and B. M. Rapko, Solv. Extr. Ion Exch., 1999, 17, 1403.
10. E. A. Mowafy and H. F. Aly, Solv. Extr. Ion Exch., 2002, 20, 177.
11. L. Spjuth, J.-O. Liljenzin, M. Skälberg, M. J. Hudson, G. Y. S. Chan, M. G. B. Drew, M. Feaviour, P. B. Iveson and C. Madic, Radiochim. Acta, 1997, 78, 39.
12. L. Spjuth, J. O. Liljenzin, M. J. Hudson, M. G. B. Drew, P. B. Iveson and C. Madic, Solv. Extr. Ion Exch., 2000, 18, 1.
13. L. Rao, P. Zanonato, P. D. Bernardo and A. Bismondo, Inorg. Chim. Acta, 2000, 306, 49.
14. L. Rao, P. Zanonato, P. D. Bernardo and A. Bismondo, J. Chem. Soc. Dalton Trans., 2001, 1939.
15. G. Sandrone, D. A. Dixon and B. P. Hay, J. Phys. Chem., 1999, 103, 3554.
16. B. Coupez, C. Boehme and G. Wipff, Phys. Chem. Chem. Phys., 2002, 4, 5716.
17. G. Lumetta, B. M. Rapko, P. A. Garza, B. P. Hay, R. D. Gilbertson, T. J. R. Weakly and J. E. Hutchinson, J. Am. Chem. Soc., 2002, 124, 5644.
18. G. J. Lumetta, B. M. Rapko, B. P. Hay, P. A. Garza, J. E. Hutchison and R. D. Gilbertson, Solv. Extr. Ion Exch., 2003, 21, 29.
19. G. Y. S. Chan, M. G. B. Drew, M. J. Hudson, P. B. Iveson, J.-O. Liljenzin, M. Skälberg, L. Spjuth and C. Madie, J. Chem. Soc. Dalton Trans., 1997, 649.
20. P. B. Iveson, M. G. V. Drew, M. J. Hudson and C. Madic, J. Chem. Soc. Dalton Trans., 1999, 3605.
21. L. Lefrançois, M. Hébrant, C. Tondre, J.-J. Delpuech, C. Berthon and C. Madic, J. Chem. Soc. Perkin Trans. 2, 1999, 1149.
22. H. Watarai, Trends Anal. Chem., 1993, 12, 313.
23. V. Vidyalakshmi, M. S. Subramanian, S. Rajeswari, T. G. Srinivasan and P. R. V. Rao, Solv. Extr. Ion Exch., 2003, 21, 399.
24. C. Madic, P. Blanc, N. Condamines and N. Baron, Proceedings of the International Conference on Nuclear Fuel Reprocessing and Nuclear Waste Management, RECOD'94, SPIE, Bellingham, WA, 1994, p.2075.
25. O. Courson, M. Lebrun, R. Malmbeck, G. Pagliosa, K. Römer, B. Sätmark and J. P. Glatz, Radiochim. Acta, 2000, 88, 857.
26. C. den Auwer, M. C. Charbonnel, M. G. B. Drew, M. Grigoriev, M. J. Hudson, P. B. Iveson, C. Madic, M. Nierlich, M. T. Presson, R. Revel, M. L. Russell and P. Thuéry, Inorg. Chem., 2000, 39, 1487.
27. P. Byers, M. G. B. Drew, M. J. Hudson, N. S. Isaacs and C. Madic, Polyhedron, 1994, 13, 349.
28. P. Thuéry, M. Nierlich, M.-C. Charbonnel and J.-P. Dognon, Acta Crystallogr., Sect. C, 1999, C55, 1434.
29. P. Thuéry, M. Nierlich, M.-C. Charbonnel, C. den Auwer and J.-P. Dognon, Polyhedron, 1999, 18, 3599.
30. E. E. Castellano and R. W. Becker, Acta Crystallogr. Sect. B, 1981, 37, 1998.
31. J. Rais, S. Tachimori, P. Selucky and K. Kadlecova, Sep. Sci. Technol., 1994, 29, 261.
32. C. Vinas, S. Gomez, J. Bertran, F. Teixidor, J.-F. Dozol and H. Rouquette, Chem. Commun., 1998, 191.
33. L. Lefrançois, J.-J. Delpuech, M. Hébrant, J. Chrisment and C. Tondre, J. Phys. Chem. B, 2001, 105, 2551.
34. C. Erlinger, D. Gazeau, T. Zemb, C. Madic, L. Lefrançois, M. Hebrant and C. Tondre, Solv. Extr. Ion Exch., 1998, 16, 707.
35. B. Abécassis, F. Testard, T. Zemb, L. Berthon and C. Madic, Langmuir, 2003, 19, 6638.
36. V. Vidyalakshmi, M. S. Subramanian, T. G. Srinivasan and P. R. V. Rao, Solv. Extr. Ion Exch., 2001, 19, 37.
37. P. R. V. Rao and Z. Kolarik, Solvent Extr. Ion Exch., 1996, 14, 955.
38. D. A. Case, D. A. Pearlman, J. C. Caldwell, T. E. Cheatham III, W. S. Ross, C. L. Simmerling, T. A. Darden, K. M. Merz, R. V. Stanton, A. L. Cheng, J. J. Vincent, M. Crowley, D. M. Ferguson, R. J. Radmer, G. L. Seibel, U. C. Singh, P. K. Weiner and P. A. Kollman, AMBERS, University of California, San Francisco, 1997.
39. W. L. Jorgensen, J. Chandrasekhar, J. D. Madura, R. W. Impey and M. L. Klein, J. Chem. Phys., 1983, 79, 926.
40. W. L. Jorgensen, J. M. Briggs and M. L. Contreras, J. Phys. Chem., 1990, 94, 1683.
41. F. C. J. M. van Veggel and D. Reinhoudt, Chem. - Eur. J., 1999, 5, 90.
42. C. Boehme and G. Wipff, Chem. - Eur. J., 2001, 7, 1398.
43. G. Sandrome, D. A. Dixon and B. P. Hay, J. Phys. Chem. A, 1999, 103, 3554.
44. C. Boehme, B. Coupez and G. Wipff, J. Phys. Chem. A, 2002, 106, 6487.
45. T. A. Darden, D. M. York and L. G. Pedersen, J. Chem. Phys., 1993, 98, 10089.
46. N. Muzet, E. Engler and G. Wipff, J. Phys. Chem. B, 1998, 102, 10772.
47. H. J. C. Berendsen, J. P. M. Postma, W. F. van Gunsteren and A. DiNola, J. Chem. Phys., 1984, 81, 3684.
48. E. Engler and G. Wipff, in Crystallography of Supramolecular Compounds, ed. G. Tsoucaris, Kluwer, Dordrecht, 1996, p. 471.
49. M. Lauterbach, E. Engler, N. Muzet, L. Troxler and G. Wipff, J. Phys. Chem. B, 1998, 102, 225.
50. Indeed, the simulation on an analogue L′ of L which lacks such a chain (R = H) led to a rapid cis to trans reorganization and to a high proportion (98%) of the latter form during a 1 ns simulation in the gas phase at 300 K.
51. The EE-gauche form leads to the most amphiphilic structure, i.e. with the N-alkyl and O-alkyl chains pointing to oil, opposite to the carbonyl groups. It also allows for tighter L⋯L packing interactions at the interface.
52. 2. Both complexes are attracted by chloroform, mainly due to the diamide ligands contributions.
53. -1. Thus, although the complexes behave similarly at the interface with the two charge models, the details of solvation patterns and energy contributions depend markedly on the choice of electrostatic models.
54. 3+ complexes have the same number of coordinated water molecules as at the interface (one and two, respectively with the ionic model, and zero with the QM model).
55. 2, as found at the saturated interface with 27 ligands. In the simulation performed with the ionic model of the complex, the radius of the micelle is about 13 Å, leading to a surface coverage of 85% by the ligands and the complex.
56. 2O molecules.