Outer-sphere hydration and liquid-liquid partition of metal(III) chelates - Density functional calculations

European Journal of Inorganic Chemistry

Volumn , Issue 3, 2005, Pages 555-562

  Czerwińnski, Marian ^a   Narbutt, Jerzy ^b  

^a JAN DLUGOSZ UNIVERSITY   (Poland)

^b INSTITUTE OF NUCLEAR CHEMISTRY AND TECHNOLOGY   (Poland)

Author keywords

Aqueous solution; Density functional calculations; Enthalpy of transfer; Hydrogen bonding; Implicit solvation model; Liquid liquid partition; Metal chelates; Outer sphere hydration; Solvent effects

Indexed keywords

CHELATION; COBALT COMPOUNDS; DENSITY FUNCTIONAL THEORY; ENTHALPY; HEPTANE; LIGANDS; MOLECULES; SOLVATION; SOLVENTS;

DENSITY-FUNCTIONAL CALCULATIONS; DENSITY-FUNCTIONAL METHODS; ENERGY; ENTHALPY OF TRANSFER; IMPLICIT SOLVATION MODELS; LIQUID-LIQUID PARTITION; METAL CHELATE; OUTER-SPHERE HYDRATION; SOLVENT EFFECTS; THREE PARAMETERS;

HYDRATION;

COBALT; HEPTANE; METAL CHELATE; SCANDIUM; SOLVENT; TRIS(PENTANE 2,4 DIONATO)COBALT; TRIS(PENTANE 2,4 DIONATO)SCANDIUM; TRIS(PROPANE 1,3 DIONATO)COBALT; TRIS(PROPANE 1,3 DIONATO)SCANDIUM; UNCLASSIFIED DRUG; WATER;

ARTICLE; DENSITY FUNCTIONAL THEORY; ENERGY; ENTHALPY; HYDRATION; HYDROGEN BOND; LIQUID; PARTITION COEFFICIENT; POLARIZATION; PROTON NUCLEAR MAGNETIC RESONANCE; SOLVATION; SUPRAMOLECULAR CHEMISTRY; TEMPERATURE; THERMODYNAMICS;

EID: 14544272339     PISSN: 14341948     EISSN: None     Source Type: Journal    
DOI: 10.1002/ejic.200400267     Document Type: Article

References (41)

1. Theoretical Treatment of Hydrogen Bonding (Ed.: D. Hadzi), John Wiley & Sons, New York, 1997.
2. H. Guo, S. Sirois, E. I. Proynov, D. R. Salahub, in ref. [1], pp. 49-74.
3. T. K. Ghanty, S. K. Ghosh, J. Phys. Chem. A 2003, 107, 7062-7067, and references cited therein.
4. T. Ziegler, Chem. Rev. 1991, 91, 651-667.
5. A. Berces, T. Ziegler, Top. Curr. Chem. 1996, 182, 41-85.
6. M. Czerwinski, Int. J. Quantum Chem. 1999, 72, 39-51.
7. J. Narbutt, M. Czerwiński, J. Krejzler, Eur. J. Inorg. Chem. 2001, 3187-3197.
8. Y R. Polyakov, M. Czerwinski, Inorg. Chem. 2001, 40, 4798-4802.
9. [9a] J. A. Dobado, R. Uggla, M. R. Sundberg, J. Molina, Proc. 7th Intern. Conf. on the Applications of the Density Functional Theory in Chemistry and Physics, Vienna, Sept. 2-6, 1997, p. 54.
10. [9b] J. A. Dobado, R. Uggla, M. R. Sundberg, J. Molina, J. Chem. Soc., Dalton Trans. 1999, 489-496
11. . [10] [10a] I. Alkorta, I. Rozas, J. Elguero, Chem. Soc., Rev. 1998, 27, 155-162.
12. [10b] N. V. Belkova, M. Besora, L. M. Epstein, A. Lledos, F. Maseras, E. S. Shubina, J. Am. Chem. Soc. 2003, 125, 7715-7725, and references cited therein.
13. [11a] J. Narbutt, J. Inorg. Nucl. Chem. 1981, 43, 3343-3349.
14. [11b] P. Moore, J. Narbutt, J. Solut. Chem. 1991, 20, 1227-1235.
15. [11c] J. Narbutt, J. Phys. Chem. 1991, 95, 3432-3435.
16. [11d] J. Narbutt, B. Bartós, S. Siekierski, Solv. Extr. Ion Exch. 1994, 12, 1001-1011.
17. [11e] J. Narbutt, L. Fuks, Radiochim. Acta 1997, 75, 27-31.
18. J. Narbutt, M. Czerwiński, in Solvent Extraction, Principles and Practices, 2nd Ed. (Eds.: J. Rydberg, C. Musikas, G. R. Choppin, M. Cox), Marcel Dekker, New York, 2004, p. 679-714.
19. J. G. C. M. Van Duijneveldt van de Rijdt, F. B. van Duijneveldt, in ref.[1], p. 13-47.
20. [14a] S. F. Boys, F. Bernardi, Mol. Phys. 1970, 19, 553-566.
21. [14b] I. Mayer, Int. J. Quantum Chem. 1998, 70, 41.
22. J. B. Foresman, T. A. Keith, K. B. Wiberg, J. Snoonian, M. J. Frisch, J. Phys. Chem. 1996, 100, 16098.
23. R. G. Parr, W. Yang, Density Functional Theory of Atoms and Molecules, Oxford University Press, Oxford, 1989.
24. [17a] P. J. Hay, W. R. Wadt, J. Chem. Phys. 1985, 82, 270-283.
25. [17b] W. R. Wadt, P. J. Hay, J. Chem. Phys. 1985, 82, 284-298.
26. [17c] P. J. Hay, W. R. Wadt, J. Chem. Phys. 1985, 82, 299-310.
27. [18a] A. D. Becke, J. Chem. Phys. 1988, 88, 52.
28. [18b] C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789.
29. [18c] A. D. Becke, J. Chem. Phys. 1993, 98, 5648-5652.
30. H. B. Schlegel, J. Comp. Chem. 1982, 3, 214-218.
31. Gaussian Basis Sets for Molecular Calculations (Ed.: S. Huzinaga), Elsevier, New York, 1984.
32. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, J. A. Pople, GAUSSIAN 94, Revision D.3, Gaussian, Inc., Pittsburgh PA, 1995.
33. T. J. Anderson, M. A. Neuman, G. A. Melson, Inorg. Chem. 1973, 12, 927-930.
34. [23a] G. J. Kruger, E. C. Reynhardt, Acta Crystallogr., Sect. B 1974, 30, 822-824.
35. [23b] P. K. Hon, C. E. Pfluger, J. Coord. Chem. 1973, 3, 67-76.
36. P. A. Kollman, L. C. Allen, J. Chem. Phys. 1969, 51, 3286-3293.
37. J. Del Bene, J. A. Pople, J. Chem. Phys. 1970, 52, 4858-4866.
38. J. Andzelm, E. Wimmer, J. Chem. Phys. 1992, 96, 1280.
39. S. Kais, D. R. Herschbach, N C. Handy, C. W. Murray, G. J. Laming, J. Chem. Phys. 1993, 99, 417.
40. J. Narbutt, Report INCT-2119/V, Warszawa, 1991, p. 25.
41. G. Hummer, S. Garde, A. E. Garcia, L. R. Pratt, Chem. Phys. 2000, 255, 349-370.