Water exchange of a prohance MRI contrast agent: Isomer-dependent free-energy landscapes and mechanisms

Inorganic Chemistry

Volumn 50, Issue 11, 2011, Pages 4791-4797

  Pollet, Rodolphe ^a   Nair, Nisanth N ^b   Marx, Dominik ^c  

^a CEA Saclay   (France)

^b INDIAN INSTITUTE OF TECHNOLOGY KANPUR   (India)

^c RUHR UNIVERSITY BOCHUM   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CONTRAST MEDIUM; GADOTERIDOL; HETEROCYCLIC COMPOUND; ORGANOMETALLIC COMPOUND; WATER;

ARTICLE; CHEMISTRY; NUCLEAR MAGNETIC RESONANCE IMAGING; QUANTUM THEORY; STEREOISOMERISM;

CONTRAST MEDIA; HETEROCYCLIC COMPOUNDS; MAGNETIC RESONANCE IMAGING; ORGANOMETALLIC COMPOUNDS; QUANTUM THEORY; STEREOISOMERISM; WATER;

EID: 79958157166     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic102403r     Document Type: Article

References (41)

1. Solomon, I. Phys. Rev. 1955, 99, 559.
2. Bloembergen, N.; Morgan, L. O. J. Chem. Phys. 1961, 34, 842.
3. Caravan, P.; Ellison, J. J.; McMurry, T. J.; Lauffer, R. B. Chem. Rev. 1999, 99, 2293.
4. Hermann, P.; Kotek, J.; Kubicek, V.; Lukes, I. Dalton Trans. 2008, 3027.
5. Penfield, J. G.; Reilly, R. F. Nat. Clin. Pract. Nephrol. 2007, 3, 654.
6. Reilly, R. F. Clin. J. Am. Soc. Nephrol. 2008, 3, 747.
7. 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.
8. Shukla, R. B. J. Magn. Reson., Ser. A 1995, 113, 196.
9. Aime, S.; Botta, M.; Ermondi, G. Inorg. Chem. 1992, 31, 4291.
10. Aime, S.; Barge, A.; Botta, M.; Sousa, A. S. D.; Parker, D. Angew. Chem., Int. Ed. 1998, 37, 2673.
11. Dunand, F. A.; Aime, S.; Merbach, A. E. J. Am. Chem. Soc. 2000, 122, 1506.
12. Helm, L.; Merbach, A. E. Chem. Rev. 2005, 105, 1923.
13. 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.
14. Laurent, S.; Elst, L. V.; Muller, R. N. Contrast Media Mol. Imaging 2006, 1, 128.
15. Dimelow, R. J.; Burton, N. A.; Hillier, I. H. Phys. Chem. Chem. Phys. 2007, 9, 1318.
16. Floris, F. M.; Tani, A. J. Chem. Phys. 2001, 115, 4750-4765.
17. Clavaguéra, C.; Sansot, E.; Calvo, F.; Dognon, J.-P. J. Phys. Chem. B 2006, 110, 12848.
18. Marx, D.; Hutter, J. Ab initio Molecular Dynamics: Basic Theory and Advanced Methods; Cambridge University Press: Cambridge, U.K., 2009.
19. Car, R.; Parrinello, M. Phys. Rev. Lett. 1985, 55, 2471.
20. Ikeda, T.; Hirata, M.; Kimura, T. J. Chem. Phys. 2005, 122, 244507.
21. Pollet, R.; Clavaguéra, C.; Dognon, J.-P. J. Chem. Phys. 2006, 124, 164103.
22. Pollet, R.; Marx, D. J. Chem. Phys. 2007, 126, 181102.
23. Beret, E. C.; Pappalardo, R. R.; Doltsinis, N. L.; Marx, D.; Marcos, E. S. ChemPhysChem 2008, 9, 237.
24. Blumberger, J. J. Am. Chem. Soc. 2008, 130, 16065.
25. Beret, E. C.; Pappalardo, R. R.; Marx, D.; Marcos, E. S. ChemPhysChem 2009, 10, 1044.
26. Seidel, R.; Faubel, M.; Winter, B.; Blumberger, J. J. Am. Chem. Soc. 2009, 131, 16127.
27. Moens, J.; Seidel, R.; Geerlings, P.; Faubel, M.; Winter, B.; Blumberger, J. J. Phys. Chem. B 2010, 114, 9173.
28. Laio, A.; Parrinello, M. Proc. Natl. Acad. Sci. U.S.A. 2002, 99, 12562.
29. Iannuzzi, M.; Laio, A.; Parrinello, M. Phys. Rev. Lett. 2003, 90, 238302-1.
30. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865. Phys. Rev. Lett. 1997, 78, 1396.
31. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892.
32. Koelling, D. D.; Harmon, B. N. J. Phys. C: Solid State Phys. 1977, 10, 3107.
33. Hutter, J. CPMD Software Package, see www.cpmd.org.
34. Lukes, I.; Kotek, J.; Vojtisek, P.; Hermann, P. Coord. Chem. Rev. 2001, 216, 287.
35. Yerly, F.; Borel, A.; Helm, L.; Merbach, A. E. Chem.-Eur. J. 2003, 9, 5468.
36. Nair, N. N.; Schreiner, E.; Marx, D. J. Am. Chem. Soc. 2008, 130, 14148.
37. Ensing, B.; Laio, A.; Parrinello, M.; Klein, M. L. J. Phys. Chem. B 2005, 109, 6676.
38. In ref 7, d(Gd-O3) and d(Gd-O7), labeled d(Gd-O2) and d(Gd-OH) in the present paper, as well as d(Gd-N2) and d(Gd-N4) were inverted by mistake in Table 6, while the Cartesian coordinates of Table 4 are correct.
39. Astashkin, A. V.; Raitsimring, A. M.; Caravan, P. J. Phys. Chem. A 2004, 108, 1990.
40. Viswanathan, S.; Kovacs, Z.; Green, K. N.; Ratnakar, S. J.; Sherry, A. D. Chem. Rev. 2010, 110, 2960.
41. Woods, M.; Woessner, D. E.; Sherry, A. D. Chem. Soc. Rev. 2006, 35, 500.