Ab initio investigation of gadolinium complexes with polyamino carboxylate ligands and force fields parametrization of metal-ligand interactions

Journal of Physical Chemistry A

Volumn 102, Issue 24, 1998, Pages 4606-4614

  Cosentino, Ugo ^a   Moro, Giorgio ^a   Pitea, Demetrio ^a   Villa, Alessandra ^a   Fantucci, Pier Carlo ^a   Maiocchi, Alessandro ^b   Uggeri, Fulvio ^b  

^a UNIVERSITY OF MILAN   (Italy)

^b Bracco SpA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001066772     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp973271d     Document Type: Article

References (56)

1. Lauffer, R. B. Magn. Reson. Q. 1990, 6, 65.
2. Tweedle, M. F. In Lanthanide Probes in Life, Chemical and Earth Sciences; Bünzli, J. C. G., Choppin, G. R., Eds.; Elsevier: Amsterdam, 1989.
3. Lauffer, R. B. Chem. Rev. 1987, 87, 901.
4. Rocklage, S. M.; Worah, D.; Kim, S. H. Magn. Res. Med. 1991, 22, 216.
5. Cacheris, W. P.; Quay, S. C.; Rocklage, S. M. Magn. Res. Imag. 1990, 8, 467.
6. Abbreviated names for the ligands are DOTA = 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetate; DOTMA = (1R,4R,7R,10R)-α′,α″,α‴,α′ ‴-tetramethyl-1,4,7.10-tetraazacyclododecane-1,4,7,10-tetraacetate; DO3A = 1,4,7,10-tetraazacyclododecane-1,4,7-triacetate; DO3MA = (1R,4A,7R)-α′,α″,α‴-trimethyl-1, 4,7,10-tetraazacyclododecane-1,4,7-triacetate; DTPA = 1,4,7-triazaheptane-1,1,4,7,7-pentaacetate.
7. Christiansen, P. A.; Ermler, W. C.; Pitzer, K. S. Annu. Rev. Phys. Chem. 1985, 36, 407.
8. Krauss, M.; Stevens, W. J. Annu. Rev. Phys. Chem. 1984, 35, 357.
9. Dolg, M.; Stoll, H.; Preuss, H. J. Chem. Phys. 1989, 90, 1730.
10. Cundari, T. R.; Stevens, W. J. J. Chem. Phys. 1993, 98, 5555.
11. Ross, R. B.; Gayen, S.; Ermler, W. C. J. Chem. Phys. 1994, 100, 8145.
12. Dolg, M.; Stoll, H.; Savin, A.; Preuss, H. Theor. Chim. Acta 1989, 75, 173.
13. Dolg, M.; Stoll, H. Theor. Chim. Acta 1989, 75, 369.
14. Dolg, M.; Stoll, H.; Preuss, H. Chem. Phys. Lett. 1990, 174, 208.
15. Dolg, M.; Stoll, H.; Had, H. J.; Preuss, H. J. Chem. Phys. 1992, 97, 1162.
16. Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1993, 85, 441.
17. Dolg, M.; Stoll, H.; Preuss, H. J. Mol. Struct. (THEOCHEM) 1991, 235, 67.
18. Adamo, C.; Maldivi, P. Chem. Phys. Lett. 1997, 268, 61.
19. Kaupp, M.; Schleyer, P. v. R.; Dolg, M.; Stoll, H. J. Am. Chem. Soc. 1992, 114, 8202.
20. Cosentino, U.; Moro, G.; Pitea, D.; Calabi, L.; Maiocchi, A. J. Mol. Struct. (THEOCHEM) 1997, 392, 75.
21. Landis, C. R.; Root, D. M.; Cleveland, T. Molecular Mechanics Force Fields for Modeling Inorganic and Organometallic Compounds, in Reviews in Computational Chemistry; Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publishers Inc.: New York, 1995; Vol. 6.
22. Comba, P.; Hambley, T. W. Molecular Modelling of Inorganic Compounds; VCH Publishers Inc.: New York, 1995.
23. Hay, B. P. Coord. Chem. Rev. 1993, 126, 177.
24. Hay, B. P. Inorg. Chem. 1991, 30, 2876.
25. Cundari, T. R.; Moody, E. W.; Sommerer, S. O. Inorg. Chem. 1995, 34, 5989.
26. Beech, J.; Drew, M. G. B.; Leeson, P. B. Struct. Chem. 1996, 7, 153.
27. Fossheim, R.; Dahl, S. G. Acta Chem. Scand. 1990, 44, 698.
28. Maple, J. R.; Hwang, M. J.; Stockfish, T. P.; Dinur, U.; Waldman, M.; Ewig, C. S.; Hagler, A. T. J. Comput. Chem. 1994, 15, 162.
29. Hwang, M. J.; Stockfish, T. P.; Hagler, A. T. J. Am. Chem. Soc. 1994, 116, 2515.
30. Sun, H.; Mumby, S. J.; Maple, J. R.; Hagler, A. T. J. Am. Chem. Soc. 1994, 116, 2978.
31. (a) Hill, J. R.; Sauer, J. J. Phys. Chem. 1994, 98, 1238.
32. (b) Hill, J. R.; Sauer, J. J. Phys. Chem. 1995, 99, 9536.
33. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian94, Revision B.3; Gaussian, Inc.: Pittsburgh, PA, 1995.
34. Calculations were performed on different computational platforms: Cray C90, Convex 3820, IBM RISC/6000 model 7030-3CT. As an example of the required CPU times, data relative to compound 1 are reported: one direct SCF plus gradient calculations, involving 345 (3-21G) or 490 (6-31G*) basis functions, required 1 h (3-21G) or 4 h (6-31G*) on Cray C90. Full geometry optimizations, involving 162 degrees of freedom, required 50 wave function evaluations (3-21G) to converge the gradient threshold (2 CPU days on Cray C90).
35. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
36. (b) Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
37. Dale, J. Isr. J. Chem. 1980, 20, 3.
38. (a) Corey, E. J.; Bailar, J. C., Jr. j. Am. Chem. Soc. 1959, 81, 2620.
39. (b) Beattie, J. K. Acc. Chem. Res. 1971, 4, 253.
40. Kang, S. I.; Ranganathan, R. S.; Emswiller, J. E.; Kumar, K.; Gougoutas, J. Z.; Tweedle, M. F. Inorg. Chem. 1993, 32, 2912.
41. Kumar, K.; Chang, C. A.; Francesconi, L. C.; Dischino, D. D.; Malley, M. F.; Gougoutas, J. Z.; Tweedle, M. F. Inorg. Chem. 1994, 33, 3567.
42. Hoeft, S.; Roth; K. Chem. Ber. 1993, 126, 869.
43. Aime, S.; Botta, M.; Fasano, M.; Marques, M. P. M.; Geraldes, C. F. G. C.; Pubanz, D.; Merbach, A. E. Inorg. Chem. 1997, 36, 2059.
44. Jacques, V.; Desreux, J. F. Inorg. Chem. 1994, 33, 4048.
45. Brittain, G. H.; Desreux, J. F. Inorg. Chem. 1984, 23, 4459.
46. Dubost, J. P.; Legar, J. M.; Langlois, M. H.; Meyer D.; Schaefer, M. C. R. Acad. Sci. Paris, Ser. 2 1991, 312, 349.
47. Chang, C. A.; Francesconi, L. C.; Malley, M. F.; Kumar, K.; Gougoutas, J. Z.; Tweedle, M. F.; Lee, D. W.; Wilson, L. J. Inorg. Chem. 1993, 32, 3501.
48. Inoue, M. B.; Inoue, M.; Fernando, Q. Inorg. Chim. Acta 1995, 232, 203.
49. Jenkins, B. J.; Lauffer, R. B. Inorg. Chem. 1988, 27, 4730.
50. Aime, S.; Barge, A.; Botta, M.; Fasano, M.; Ayala, J. D.; Bombieri, G. Inorg. Chim. Acta 1996, 246, 423.
51. Cosentino, U.; Moro, G.; Pitea, D.; Villa, A.; Maiocchi, A. To be published.
52. SYBYL 6.2; Tripos Associates: 1699 S. Hanley Road, Suite 303, St. Louis, MO 63144, 1992.
53. Clark, M.; Cramer, R. D., III; Van Opdenbosch, N. J. Comput. Chem. 1989, 10, 982.
54. 3 water oxygen); H (hydrogen); H.w (water hydrogen). In all cases, TRIPOS default atomic parameter values are used. The O.w and H.w atom types have been included only for the purpose of distinguishing the water O and H from the ligand O and H: the atomic parameters for O.w and H.w have been set equal to those of O.3 and H, respectively.
55. As the potential derived charges of atoms with the same MM type presented close values, their average value was considered in MM calculations. Nitrogen atom charges in compounds 3 and 4 were averaged only for those nitrogens that carry the acetate arms.
56. Besler, B. H.; Merz, K. M.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431.