Quantum chemical study of LnIII(pyridine-dicarboxy-amide)1 complexes

Physical Chemistry Chemical Physics

Volumn 5, Issue 12, 2003, Pages 2499-2504

  Dobler, M ^a   Hirata, M ^a   Tachimori, S ^a  

^a JAPAN ATOMIC ENERGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EUROPIUM; LANTHANIDE; LANTHANUM; LUTETIUM; METAL COMPLEX; PYRIDINE DICARBOXYAMIDE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; COMPLEX FORMATION; LIGAND BINDING; QUANTUM CHEMISTRY; QUANTUM MECHANICS; SIMULATION;

EID: 0037804195     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b301079a     Document Type: Article

References (50)

1. L. Cecille, M. Casarci and L. Pietrelli, New Separation Chemistry Techniques for Radioactive Waste and other Specific Applications, Commission of the European Communities, Elsevier Applied Science, London, New York, 1991.
2. K. L. Nash, Solvent. Extr. Ion Exch., 1993, 11, 729.
3. G. R. Choppin and M. K. Khankhasayev, Chemical Separation Technologies and Related Methods of Nuclear Waste Management, Kluwer Academic Publishers, Dordrecht, 1999.
4. C. Musikas, Inorg. Chim. Acta, 1987, 140, 197.
5. P. Vittorge, Thèse de Doctorat d'Etat, Université Pierre et Marie Curie, Paris VI, France, CEA-R-5270, 1983.
6. Z. Kolarik and U. Mullich, Solvent Extr. Ion Exch., 1997, 15, 361.
7. Z. Kolarik, U. Mullich and F. Gassner, Solvent Extr. Ion Exch., 1999, 17, 23.
8. N. François, PhD Thesis, Université Henri Poincaré, Nancy, France, 1999.
9. C. Madic, M. J. Hudson, J. O. Liljemzin, J. P. Glatz, R. Nannicini, A. Facchini, Z. Kolarik and R. Odoj, EUR19149 - New partitioning techniques for minor actinides, European Commission, Luxembourg, 2000, vol. XIV, p. 286, ISBN 92-828-9696-X.
10. C. Brouca-Cabarrecq, A. Fernandes, J. Jaud and J. P. Costes, Inorg. Chim. Acta, 2002, 332, 54.
11. J. M. Harrofield, Y. Kim, B. W. Skelton and A. H. White, Aust. J. Chem., 1995, 48, 807.
12. P. Guerriero, U. Caselatto, S. Sitran and P. A. Vigato, Inorg. Chim. Acta, 1987, 133, 337.
13. G. A. Van Albada, S. Gorter and J. Reedijk, Polyhedron, 1999, 18, 1821.
14. D. Zhou, C. Huang, K. Wang and G. Xu, Polyhedron, 1994, 13, 987.
15. G. Swarnabala and M. V. Rajasekharan, Inorg. Chem., 1998, 37, 1483.
16. P. Starynowicz, Acta Crystallogr., Sect. C, 1992, C48, 1428.
17. F. Renaud, C. Piguet, G. Bernardinelli, J.-C. G. Bünzli and G. Hopfgartner, Chem. Eur. J., 1997, 3, 1660.
18. P. A. Brayshaw and J. M. Harrowfield, Acta Crystallogr., Sect. C, 1995, C51, 1799.
19. D. M. L. Goodgame, T. E. Müller and D. J. Williams, Polyhedron, 1992, 11, 1513.
20. J. Albertsson, Acta Chem. Scand., 1972, 26, 985.
21. J. Albertsson, Acta Chem. Scand., 1970, 24, 1213.
22. J. Albertsson, Acta Chem. Scand., 1972, 26, 1023.
23. J. Albertsson, Acta Chem. Scand., 1972, 26, 1005.
24. Cambridge Crystallographic Data Center, Cambridge, UK CB2 1EZ, 1998.
25. F. Renaud, C. Piguet, G. Bernardinelli, J.-C. G. Bünzli and G. Hopfgartner, Chem. Eur. J., 1997, 3, 1646.
26. F. Berny, N. Muzet, L. Troxler, A. Dedieu and G. Wipff, Inorg. Chem., 1999, 38, 1244.
27. M. Dobler, PhD Thesis, Université Louis Pasteur, Strasbourg, France, 2001.
28. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, J. L. Andres, C. Gonzalez, M. Head Gordon, E. S. Replogle and J. A. Pople, Gaussian 98, Gaussian, Inc., Pittsburgh PA, 1998.
29. M. Dolg, H. Stoll, A. Savin and H. Preuss, Theor. Chim. Acta, 1989, 75, 173.
30. R. Ditchfield, W. J. Hehre and J. A. Pople, J. Chem. Phys., 1971, 54, 724.
31. W. J. Hehre, R. Ditchfield and J. A. Pople, J. Chem. Phys., 1972, 56, 2257.
32. P. C. Hariharan and J. A. Pople, Mol. Phys., 1974, 27, 209.
33. M. S. Gordon, Chem. Phys. Lett., 1980, 76, 163.
34. T. Clark, J. Chandrasekhar, G. H. Spitznagel and P. v. R. Schleyer, J. Comput. Chem., 1983, 4, 294.
35. A. D. Becke, Phys. Rev. A, 1988, 38, 3098.
36. C. Lee, W. Yang and R. G. Parr, Phys. Rev. B, 1988, 37, 785.
37. S. H. Vosko, L. Wilk and M. Nusair, Can. J. Phys., 1980, 58, 1200.
38. R. S. Mulliken, J. Chem. Phys., 1955, 23, 1833.
39. R. S. Mulliken, J. Chem. Phys., 1955, 23, 1997.
40. P. F. Flükiger, PhD Thesis, Département de chimie physique., Université de Genève, Genève, Switerland, 1992.
41. P. Flükiger, H. P. Lüthi, S. Portmann and J. Weber, MOLEKEL, Swiss Center for Scientific Computing, Manno, Switzerland, 2000.
42. S. Portmann and H. P. Lüthi, Chimia, 2000, 54, 766.
43. A. E. Reed, L. A. Curtiss and F. Weinhold, Chem. Rev., 1988, 88, 899.
44. A. E. Reed and F. Weinhold, J. Chem. Phys., 1983, 78, 4066.
45. A. E. Reed, R. B. Weinstock and F. Weinhold, J. Chem. Phys., 1985, 83, 735.
46. J. P. Foster and F. Weinhold, J. Am. Chem. Soc., 1980, 102, 7211.
47. J. E. Carpenter and F. Weinhold, J. Mol. Struct. (Theochem), 1988, 169, 41.
48. R. D. Shannon, Acts Crystallogr., Sect. A, 1976, A32, 751.
49. J. J. Katz, L. R. Morss and G. T. Seaborg, The Chemistry of the Actinide Elements, Chapman and Hall, New York, 2nd edn., 1986, ch. 14.
50. K. L. Nash and M. P. Jensen, Handbook on the Physics and Chemistry of Rare Earths, ed. K.A. Gschneidner, Jr. and L. Eiring, Elsevier Science B.V., 2000, vol. 28, ch. 180.