NMR J-coupling constants in cisplatin derivatives studied by molecular dynamics and relativistic DFT

ChemPhysChem

Volumn 12, Issue 8, 2011, Pages 1448-1455

  Sutter, Kiplangat ^a   Truflandier, Lionel A ^a   Autschbach, Jochen ^a  

^a UNIVERSITY AT BUFFALO   (United States)

Author keywords

cisplatin; density functional calculations; molecular dynamics; nmr spectroscopy; solvent effects

Indexed keywords

CALCULATIONS; GASES; HYDROGEN BONDS; MOLECULAR DYNAMICS; MOLECULES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SOLVENTS; SPIN DYNAMICS;

AB INITIO MOLECULAR DYNAMICS; CIS-PLATIN; CONTINUUM SOLVENTS; DENSITY FUNCTIONALS; GAS-PHASE GEOMETRY; SOLVENT EFFECTS; SPIN-ORBIT COUPLINGS; ZEROTH-ORDER REGULAR APPROXIMATIONS;

DENSITY FUNCTIONAL THEORY;

EID: 79957567756     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201000997     Document Type: Article

References (64)

1. J. Autschbach, S. Zheng, Annu. Rep. NMR Spectrosc. 2009, 67, 1-95.
2. M. Bühl, Ann. Rep. NMR Spectrosc. 2008, 64, 77-125.
3. "NMR of Transition Metal Compounds", M. Bühl, in Calculation of NMR and EPR Parameters. Theory and Applications (Eds.:, M. Kaupp, M. Bühl, V. G. Malkin,), Wiley-VCH, Weinheim, 2004.
4. "The Calculation of NMR Parameters in Transition Metal Complexes", J. Autschbach, in Principles and Applications of Density Functional Theory in Inorganic Chemistry I, Vol. 112, (Eds.:, N. Kaltsoyannis, J. E. McGrady,), Springer, Heidelberg, 2004.
5. L. A. Truflandier, J. Autschbach, J. Am. Chem. Soc. 2010, 132, 3472-3483.
6. "Ro-Vibrational Corrections to NMR Parameters", T. Ruden, K. Ruud, in Calculation of NMR and EPR Parameters, (Eds.:, M. Kaupp, M. Bühl, V. G. Malkin,), Wiley-VCH, Weinheim, 2004.
7. B. C. Mort, J. Autschbach, ChemPhysChem 2008, 9, 159-170.
8. C. Belani, Semin. Oncol. 2004, 31, 25-33.
9. "Cisplatin and Related Drugs", P. Pil, S. J. Lippard, J. R. Bertino, in Encyclopedia of Cancer, Academic Press, New York, 2002.
10. E. Wong, C. Giandomenico, Chem. Rev. 1999, 99, 2451-2466.
11. T. Hambley, Coord. Chem. Rev. 1997, 166, 181-223.
12. Z. H. Siddik, Oncogene 2003, 22, 7265-7279.
13. S. Berners-Price, L. Ronconi, P. Sadler, Prog. Nucl. Magn. Reson. Spectrosc. 2006, 49, 65-98.
14. B. M. Still, P. G. A. Kumar, J. R. Aldrich-Wright, W. S. Price, Chem. Soc. Rev. 2007, 36, 665-686.
15. S. K. Miller, L. G. Marzilli, Inorg. Chem. 1985, 24, 2421-2425.
16. R. E. Norman, J. D. Ranford, P. J. Sadler, Inorg. Chem. 1992, 31, 877-888.
17. S. J. Berners-Price, U. Frey, J. D. Ranford, P. J. Sadler, J. Am. Chem. Soc. 1993, 115, 8649-8659.
18. V. E. Stefanov, A. A. Tulub, A. A. Kutin, Int. J. Biol. Macromol. 1999, 26, 161-166.
19. I. Åakomska, E. SzÅyk, J. Sitkowski, L. Kozerski, J. Wietrzyk, M. PeÅczyÅska, A. Nasulewicz, A. Opolski, J. Inorg. Biochem. 2004, 98, 167-172.
20. D. P. Bancroft, C. A. Lepre, S. J. Lippard, J. Am. Chem. Soc. 1990, 112, 6860-6871.
21. J. F. Hartwig, S. J. Lippard, J. Am. Chem. Soc. 1992, 114, 5646-5654.
22. Y. Jung, S. J. Lippard, Chem. Rev. 2007, 107, 1387-1407.
23. J. Kozelka, J. BergÃs, R. Attias, J. Fraitag, Angew. Chem. 2000, 112, 204-207
24. Angew. Chem. Int. Ed. 2000, 39, 198-201.
25. J. BergÃs, J. Caillet, J. Langlet, J. Kozelka, Chem. Phys. Lett. 2001, 344, 573-577.
26. E. C. Beret, J. M. Martínez, R. R. Pappalardo, E. S. Marcos, N. L. Doltsinis, D. Marx, J. Chem. Theory Comput. 2008, 4, 2108-2121.
27. E. C. Beret, R. R. Pappalardo, D. Marx, E. S. Marcos, ChemPhysChem 2009, 10, 1044-1052.
28. L. A. Truflandier, S. Kiplangat, J. Autschbach, Inorg. Chem. DOI:.
29. J. Autschbach, B. Le Guennic, J. Am. Chem. Soc. 2003, 125, 13585-13593.
30. B. Le Guennic, K. Matsumoto, J. Autschbach, Magn. Reson. Chem. 2004, 42, S 99 -S 116.
31. J. Autschbach, T. Ziegler, J. Am. Chem. Soc. 2001, 123, 3341-3349.
32. J. Autschbach, T. Ziegler, J. Am. Chem. Soc. 2001, 123, 5320-5324.
33. E. J. Baerends, T. Ziegler, J. Autschbach, D. Bashford, A. Bérces, F. M. Bickelhaupt, C. Bo, P. M. Boerrigter, L. Cavallo, D. P. Chong, L. Deng, R. M. Dickson, D. E. Ellis, M. van Faassen, L. Fan, T. H. Fischer, C. Fonseca Guerra, A. Ghysels, A. Giammona, S. J. A. van Gisbergen, A. W. Götz, J. A. Groeneveld, O. V. Gritsenko, M. Grüning, S. Gusarov, F. E. Harris, P. van den Hoek, C. R. Jacob, H. Jacobsen, L. Jensen, J. W. Kaminski, G. van Kessel, F. Kootstra, A. Kovalenko, M. V. Krykunov, E. van Lenthe, D. A. McCormack, A. Michalak, M. Mitoraj, J. Neugebauer, V. P. Nicu, L. Noodleman, V. P. Osinga, S. Patchkovskii, P. H. T. Philipsen, D. Post, C. C. Pye, W. Ravenek, J. I. Rodríguez, P. Ros, P. R. T. Schipper, G. Schreckenbach, J. S. Seldenthuis, M. Seth, J. G. Snijders, M. Sol×, M. Swart, D. Swerhone, G. te Velde, P. Vernooijs, L. Versluis, L. Visscher, O. Visser, F. Wang, T. A. Wesolowski, E. M. van Wezenbeek, G. Wiesenekker, S. K. Wolff, T. K. Woo, A. L. Yakovlev, Amsterdam Density Functional, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam, The Netherlands, URL http://www.scm.com.
34. R. Car, M. Parrinello, Phys. Rev. Lett. 1985, 55, 2471-2474.
35. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G. L. Chiarotti, M. Cococcioni, I. Dabo, A. D. Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A. P. Seitsonen, A. Smogunov, P. Umari, R. M. Wentzcovitch, J. Phys. Condens. Matter 2009, 21, 395502.
36. L. Verlet, Phys. Rev. 1967, 159, 98-103.
37. S. Nosé, J. Chem. Phys. 1984, 81, 511-519.
38. W. G. Hoover, Phys. Rev. A 1985, 31, 1695-1697.
39. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865-3868.
40. C. Adamo, V. Barone, J. Chem. Phys. 1999, 110, 6158-6170.
41. C. Adamo, V. Barone, Chem. Phys. Lett. 1998, 298, 113-119.
42. J. Autschbach, J. Chem. Phys. 2008, 129, 094105. Erratum
43. J. Autschbach, J. Chem. Phys. 2009, 130, 209901.
44. S. Moncho, J. Autschbach, J. Chem. Theory Comput. 2010, 6, 223-234.
45. J. Autschbach, ChemPhysChem 2009, 10, 2274-2283.
46. See www.scm.com for additional information regarding the Slater-type basis sets employed herein.
47. G. te Velde, E. J. Baerends, J. Comput. Phys. 1992, 99, 84-98.
48. C. C. Pye, T. Ziegler, Theor. Chem. Acc. 1999, 101, 396-408.
49. A. V. Marenich, C. J. Cramer, D. G. Truhlar, J. Phys. Chem. B 2009, 113, 6378-6396.
50. A. Bondi, J. Phys. Chem. 1964, 68, 441-451.
51. T. G. Appleton, R. D. Berry, C. A. Davis, J. R. Hall, H. A. Kimlin, Inorg. Chem. 1984, 23, 3514-3521.
52. T. G. Appleton, J. R. Hall, S. F. Ralph, C. S. M. Thompson, Inorg. Chem. 1989, 28, 1989-1993.
53. T. G. Appleton, J. R. Hall, S. F. Ralph, Inorg. Chem. 1985, 24, 4685-4693.
54. J. Autschbach, A. Kantola, J. Jokisaari, J. Phys. Chem. A 2007, 111, 5343-5348.
55. S. Zheng, J. Autschbach, Chem. Eur. J. 2011, 17, 161-173.
56. J. Autschbach, T. Ziegler, J. Chem. Phys. 2000, 113, 9410-9418.
57. J. Kowalewski, Annu. Rep. NMR Spectrosc. 1982, 12, 81-176.
58. "Relativistic Effects on Magnetic Resonance Parameters and Other Properties of Inorganic Molecules and Metal Complexes", J. Autschbach, in Relativistic Methods for Chemists, Vol. 10 (Eds.:, J. Ishikawa, M. Barysz,), Springer UK, London, 2010.
59. D. Bryce, J. Autschbach, Can. J. Chem. 2009, 87, 927-941.
60. S. Rizzato, J. BergÃs, S. A. Mason, A. Albinati, J. Kozelka, Angew. Chemie 2010, 122, 7602-7605
61. Angew. Chem. Int. Ed. 2010, 49, 7440-7443.
62. J. M. Casas, L. R. Falvello, J. Fornies, A. Martin, Inorg. Chem. 1996, 35, 7867-7872.
63. R. S. Paonessa, W. C. Trogler, J. Am. Chem. Soc. 1982, 104, 1138-1140.
64. S. Park, D. Hedden, D. M. Roundhill, Organometallics 1986, 5, 2151-2152.