Computational modeling of polyoxotungstates by relativistic DFT calculations of183W NMR chemical shifts

Chemistry - A European Journal

Volumn 12, Issue 33, 2006, Pages 8460-8471

  Bagno, Alessandro ^a   Bonchio, Marcelle ^b   Autschbach, Jochen ^c  

^a UNIVERSITY OF PADOVA   (Italy)

^b INSTITUTE ON MEMBRANE TECHNOLOGY   (Italy)

^c UNIVERSITY AT BUFFALO   (United States)

Author keywords

Chemical shifts; Density functional calculations; NMR spectroscopy; Polyoxometalates; Tungsten

Indexed keywords

APPROXIMATION THEORY; COMPUTER SIMULATION; CONTINUUM MECHANICS; ELECTRIC SHIELDING; MATHEMATICAL MODELS; ORGANIC SOLVENTS;

CHEMICAL SHIFTS; DENSITY FUNCTIONAL CALCULATIONS; POLYOXOMETALATES;

TUNGSTEN COMPOUNDS;

EID: 33751349751     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200600488     Document Type: Article

References (79)

1. M. T. Pope, Heteropoly and Isopoly Oxometalates (Inorganic Chemistry Concepts, Vol. 8), Springer, Berlin, 1983.
2. Polyoxometalates (Ed.: C. L. Hill), thematic issue of Chem. Rev. 1998, 98. 1.
3. Polyoxometalate Chemistry for Nano-Composite Design (Eds.: T. Yamase, M. T. Pope), Kluwer Academic, Plenum, New York, 2002, p.1.
4. M. Vazylyev, D. Sloboda-Rozner, A. Haimov, G. Maayan, R. Neumann, Top. Catal. 2005, 34, 93.
5. D. Rehder in Multinuclear NMR (Ed.: J. Mason), Plenum, New York, 1987.
6. Y.-G. Chen, J. Gong, L.-Y. Qu, Coord. Chem. Rev. 2004, 248, 245.
7. A. Bagno, M. Bonchio, A. Sartorel, G. Scorrano, ChemPhysChem 2003, 4, 517.
8. C. Brevard, R. Schimpf, G. Tourne, C. M. Tourne, J. Am. Chem. Soc. 1983, 105, 7059.
9. A. Bagno, M. Bonchio, Angew. Chem. 2005, 117, 2059;
10. Angew. Chem. Int. Ed. 2005, 44, 2023.
11. N. N. Sveshnikov, M. T. Pope, Inorg. Chem. 2000, 39, 591.
12. A. Bagno, M. Bonchio, A. Sartorel, G. Scorrano, Eur. J. Inorg. Chem. 2000, 17.
13. T. Helgaker, M. Jaszuński, K. Ruud, Chem. Rev. 1999, 99, 293.
14. Calculation of NMR and EPR Parameters (Eds.: M. Kaupp, M. Bühl, V. G. Malkin), Wiley-VCH. Weinheim, 2004.
15. 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, p. 1.
16. J. Autschbach, T. Ziegler in Encyclopedia of Nuclear Magnetic Resonance, Vol. 9 (Eds.: D.M. Grant, R. K. Harris), Wiley, Chichester, 2002, p. 306.
17. a) G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, T. Ziegler, J. Comput. Chem. 2001, 22, 931; see also:
18. b) ADF 2004.01, ADF User's Guide, http://www.scm.com, SCM, Theoretical Chemistry, Vrije Universiteit, Amsterdam
19. E. van Lenthe, E. J. Baerends, J. G. Snijders, J. Chem. Phys. 1993, 99, 4597.
20. E. van Lenthe, E. J. Baerends, J. G. Snijders, J. Chem. Phys. 1994, 101, 9783.
21. E. van Lenthe, A. Ehlers, E. J. Baerends, J. Chem. Phys. 1999, 110, 8943.
22. S. K. Wolff, T. Ziegler, E. van Lenthe, E. J. Baerends, J. Chem. Phys. 1999, 110, 7689.
23. J. Autschbach, T. Ziegler, J. Chem. Phys. 2000, 113, 936.
24. J. Autschbach, T. Ziegler, J. Chem. Phys. 2000, 113, 9410.
25. A. Bagno, M. Bonchio, Magn. Reson. Chem. 2004, 42, S79.
26. L. Orian, A. Bisello, S. Santi, A. Ceccon, G. Saielli, Chem. Eur. J. 2004, 10, 4029.
27. A. Bagno, G. Casella, G. Saielli, J. Chem. Theory Comput. 2006, 2, 37.
28. A. Bagno, G. Saielli, Chem. Eur. J. 2003, 9, 1486.
29. J. Autschbach, E. Zurek, J. Phys. Chem. A 2003, 107, 4967.
30. J. Autschbach in Calculation of NMR and EPR Parameters (Eds.: M. Kaupp, M. Bühl, V. G. Malkin), Wiley-VCH, Weinheim, 2004, Chapter 14.
31. J. Autschbach, T. Ziegler in Calculation of NMR and EPR Parameters. Theory and Applications (Eds.: M. Kaupp, M. Bühl, V. G. Malkin), Wiley-VCH. Weinheim, 2004, Chapter 15.
32. J. Autschbach, Theor. Chem. Acc. 2004, 112, 52.
33. J. F. Kirby, L. C. W. Baker, Inorg. Chem. 1998, 37, 5537.
34. V. A. Grigoriev, D. Cheng, C. L. Hill, I. A. Weinstock, J. Am. Chem. Soc. 2001, 123, 5292, and references therein.
35. J. Gracia, J. M. Poblet, J. Autschbach, L. P. Kazansky, Eur. J. Inorg. Chem. 2006, 1139.
36. J. Gracia, J. M. Poblet, J. A. Fernández, J. Autschbach, L. P. Kazansky, Eur. J. Inorg. Chem. 2006, 1149.
37. O. A. Kholdeeva, T. A. Trubitsina, R. I. Maksimovskaya, A. V. Golovin, W. A. Neiwert, B. A. Kolesov, X. Lopez, J. M. Poblet, Inorg. Chem. 2004, 43, 2284.
38. O. A. Kholdeeva, T. A. Trubitsina, G. M. Maksimov, A. V. Golovin, R. I. Maksimovskaya, Inorg. Chem. 2005, 44, 1635.
39. E. van Lenthe, E. J. Baerends, J. G. Snijders, J. Chem. Phys. 1993, 99, 4597.
40. E. van Lenthe, Ph.D. Thesis, Vrije Universiteit (Amsterdam), 1996.
41. a) A. D. Becke, Phys. Rev. A 1988, 38, 3098;
42. b) J. P. Perdew, Phys. Rev. B 1986, 33, 8822.
43. C. C. Pye, T. Ziegler, Theor. Chem. Acc. 1999, 101, 396.
44. a) A. Klamt, G. Schüürmann, J. Chem. Soc., Perkin Trans. 2 1993, 799;
45. b) A. Klamt, V. Jones, J. Chem. Phys. 1996, 105, 9972;
46. c) A. Klamt, J. Phys. Chem. 1995, 99, 2224.
47. Recommended radii from: A. Bondi, J. Phys. Chem. 1964, 68, 441.
48. T. N. Truong, E. V. Stefanovich, Chem. Phys. Lett. 1995, 240, 253.
49. It is worth noting that the thermodynamics of solvation of hydrocarbons is profoundly different according to whether the solvent is water or practically any other liquid, see, for example: W. Blokzijl, J. B. F. N. Engberts, Angew. Chem. 1993, 105, 1610;
50. Angew. Chem. Int. Ed. Engl. 1993, 32, 1545.
51. O. A. Gansow, R. K. C. Ho, W. G. Klempcrer, J. Organomet. Chem. 1980, 187, C27.
52. P. J. Domaille, J. Am. Chem. Soc. 1984, 106, 7677.
53. D. C. Duncan, C. L. Hill, Inorg. Chem. 1996, 35, 5828.
54. R. I. Maksimovskaya, K. G. Burtseva, Polyhedron 1985, 4, 1559.
55. P. A. Lorenzo-Luis, P. Gili, A. Sánchez, E. Rodriguez-Castellon, J. Jiménez-Jiménez. C. Ruiz-Pérez, X. Solans, Transition Met. Chem. 1999, 24, 686.
56. R. Acerete. C. F. Hammer, L. C. W. Baker, J. Am. Chem. Soc. 1982, 104, 5384.
57. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, C. Fiolhais, Phys. Rev. B 1992, 46, 6671.
58. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett. 1996, 77, 3865.
59. a) A. D. Becke, Phys. Rev. A 1988, 38, 3098;
60. b) C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785;
61. c) B. G. Johnson, P. M. W. Gill, J. A. Pople, J. Chem. Phys. 1993, 98, 5612;
62. d) T. V. Russo, R. L. Martin, P. J. Hay, J. Chem. Phys. 1994, 101, 7729.
63. J. M. Maestre, X. López, C. Bo, J. M. Poblet, J. Am. Chem. Soc. 2001, 123, 3749.
64. X. López, J. M. Maestre, C. Bo, J. M. Poblet, J. Am. Chem. Soc. 2001, 123, 9571.
65. X. López, C. Bo, J. M. Poblet, J. Am. Chem. Soc. 2002, 124, 12574.
66. J. M. Poblet, X. López, C. Bo, Chem. Soc. Rev. 2003, 32, 297.
67. X. López, J. M. Poblet, Inorg. Chem. 2004, 43, 6863.
68. A. Thiele, J. Fuchs, Z. Naturforsch. 1979, 34b, 145.
69. J. Fuchs, H. Hartl, W. Schiller, U. Gerlach, Acta Crystallogr., Sect. B 1976, 32, 740.
70. K. Ikenoue, M. Mikuriya, O. Miyauchi, R. Nukada, B. Yagasaki, Bull. Chem. Soc. Jpn. 1994, 67, 2590.
71. X. López, J. A. Fernandez, S. Romo, J. F. Paul, L. P. Kazansky, J. M. Poblet, J. Comput. Chem. 2004, 25, 1542.
72. J. Jokisaari, S. Jarvinen, J. Autschbach, T. Ziegler, J. Phys. Chem. A 2002, 106, 9313.
73. a) M. Sterzel, J. Autschbach, Inorg. Chem., 2006, 45, 3316; see also
74. b) E. P. Fowe, P. Belser, C. Daul, H. Chermette, Phys. Chem. Chem. Phys. 2005, 7, 1732.
75. X. López, C. Nieto-Draghi, C. Bo, J. Bonet Avalos, J. M. Poblet, J. Phys. Chem. A 2005, 109, 1216.
76. X. López, J. A. Fernández, J. M. Poblet, Dalton Trans. 2006, 1162.
77. W. H. Knoth, P. J. Domaille, D. C. Roe, Inorg. Chem. 1983, 22, 198.
78. M. Bühl, S. Grigoleit, H. Kabrede, F. T. Mauschick, Chem. Eur. J. 2006, 12, 477.
79. M. Pavone, G. Brancato, G. Morelli, V. Barone, ChemPhysChem 2006, 7, 148.