V51 solid-state NMR and density functional theory studies of vanadium environments in v (V) O2 dipicolinic acid complexes

Journal of Chemical Physics

Volumn 128, Issue 5, 2008, Pages

  Bolte, Stephanie E ^a   Ooms, Kristopher J ^a   Polenova, Tatyana ^a   Baruah, Bharat ^b   Crans, Debbie C ^b   Smee, Jason J ^c  

^a UNIVERSITY OF DELAWARE   (United States)

^b Department of Environmental and Radiological Health Sciences   (United States)

^c UNIVERSITY OF TEXAS AT TYLER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ANISOTROPY; DENSITY FUNCTIONAL THEORY; ELECTRIC FIELD EFFECTS; MEDICAL PROBLEMS; NUCLEAR MAGNETIC RESONANCE; SOLID STATE REACTIONS;

CHEMICAL SHIFT ANISOTROPIES; ELECTRIC FIELD GRADIENT TENSORS; PHOSPHATASE INHIBITORS;

VANADIUM;

ISOTOPE; ORGANOMETALLIC COMPOUND; PICOLINIC ACID DERIVATIVE; VANADIUM;

ARTICLE; CHEMISTRY; METHODOLOGY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

ISOTOPES; MAGNETIC RESONANCE SPECTROSCOPY; ORGANOMETALLIC COMPOUNDS; PICOLINIC ACIDS; VANADIUM;

EID: 41449108556     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2830239     Document Type: Article

References (65)

1. D. C. Crans, R. A. Felty, H. J. Chen, H. Eckert, and N. Das, Inorg. Chem. 33, 2427 (1994).
2. H. Eckert and I. E. Wachs, J. Phys. Chem. 93, 6796 (1989).
3. S. Hayakawa, T. Yoko, and S. Sakka, Bull. Chem. Soc. Jpn. 66, 3393 (1993).
4. S. Hayakawa, T. Yoko, and S. Sakka, J. Solid State Chem. 112, 329 (1994).
5. W. L. Huang, L. Todaro, L. C. Francesconi, and T. Polenova, J. Am. Chem. Soc. 125, 5928 (2003).
6. W. L. Huang, L. Todaro, G. P. A. Yap, R. Beer, L. C. Francesconi, and T. Polenova, J. Am. Chem. Soc. 126, 11564 (2004).
7. K. J. D. Mackenzie and M. E. Smith, Multinuclear Solid-State NMR of Inorganic Materials (Pergamon, Oxford, 2002).
8. U. G. Nielsen, H. J. Jakobsen, and J. Skibsted, Inorg. Chem. 39, 2135 (2000).
9. U. G. Nielsen, H. J. Jakobsen, and J. Skibsted, J. Phys. Chem. B 105, 420 (2001).
10. N. Pooransingh, E. Pomerantseva, M. Ebel, S. Jantzen, D. Rehder, and T. Polenova, Inorg. Chem. 42, 1256 (2003).
11. N. Pooransingh-Margolis, R. Renirie, Z. Hasan, R. Wever, A. J. Vega, and T. Polenova, J. Am. Chem. Soc. 128, 5190 (2006).
12. D. Rehder, T. Polenova, and M. Bühl, Annu. Rev. NMR Spectrosc. 62, 50 (2007).
13. J. Skibsted, C. J. H. Jacobsen, and H. J. Jakobsen, Inorg. Chem. 37, 3083 (1998).
14. D. L. Bryce and R. E. Wasylishen, Phys. Chem. Chem. Phys. 4, 3591 (2002).
15. M. Bühl and F. A. Hamprecht, J. Comput. Chem. 19, 113 (1998).
16. M. Bühl and M. Parrinello, Chem.-Eur. J. 7, 4487 (2001).
17. K. W. Feindel, K. J. Ooms, and R. E. Wasylishen, Phys. Chem. Chem. Phys. 9, 1226 (2007).
18. B. A. Gee, Solid State Nucl. Magn. Reson. 30, 171 (2006).
19. A. S. Lipton and P. D. Ellis, J. Am. Chem. Soc. 129, 9192 (2007).
20. K. J. Ooms and R. E. Wasylishen, J. Am. Chem. Soc. 126, 10972 (2004).
21. A. J. Rossini and R. W. Schurko, J. Am. Chem. Soc. 128, 10391 (2006).
22. D. C. Crans, M. Mahroof-Tahir, M. D. Johnson, P. C. Wilkins, L. Q. Yang, K. Robbins, A. Johnson, J. A. Alfano, M. E. Godzala, L. T. Austin, and G. R. Willsky, Inorg. Chim. Acta 356, 365 (2003).
23. D. C. Crans, L. Q. Yang, T. Jakusch, and T. Kiss, Inorg. Chem. 39, 4409 (2000).
24. J. Gatjens, B. Meier, T. Kiss, E. M. Nagy, P. Buglyo, H. Sakurai, K. Kawabe, and D. Rehder, Chem.-Eur. J. 9, 4924 (2003).
25. D. C. Crans, J. J. Smee, E. Gaidamauskas, and L. Q. Yang, Chem. Rev. (Washington, D.C.) 104, 849 (2004).
26. D. C. Crans, H. J. Chen, O. P. Anderson, and M. M. Miller, J. Am. Chem. Soc. 115, 6769 (1993).
27. D. C. Crans and J. J. Smee, in Comprehensive Coordination Chemistry, edited by, J. McCleverty, and, T. J. Meyer, (Elsevier, Oxford, 2003), Vol. 4.
28. D. Rehder, Inorg. Chem. Commun. 6, 604 (2003).
29. L. V. Vilas Boas and J. Costa Pessoa, in Comprehensive Coordination Chemistry: The Synthesis, Reactions, Properties & Applications of Coordination Compounds, edited by, G. Wilkinson, R. D. Gillardd, and, J. A. McCleverty, (Pergamon, New York, 1987), Vol. 3, p. 453.
30. K. J. Ooms, S. E. Bolte, J. J. Smee, B. Baruah, D. C. Crans, and T. Polenova, Inorg. Chem. 46, 9285 (2007).
31. B. Nuber and J. Weiss, Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem. 37, 947 (1981).
32. J. J. Smee, J. E. Epps, G. Tessedre, M. Maes, N. Harding, L. Yang, S. M. Miller, O. P. Anderson, G. R. Willsky, and D. C. Crans, Inorg. Chem. 46, 9827 (2007).
33. K. Wieghardt, Inorg. Chem. 17, 57 (1978).
34. L. Q. Yang, A. la Cour, O. P. Anderson, and D. C. Crans, Inorg. Chem. 41, 6322 (2002).
35. See EPAPS Document No. E-JCPSA6-128-017891 for the PDF file containing the following supporting information: (i) detailed synthesis procedures of V (V) O2 -dipicolinate derivatives; (ii) experimental and simulated spectra for all V (V) O2 -dipicolinate derivatives; (iii) summary of the DFT calculations of the NMR parameters for V (V) O2-and V(V)O-dipicolinate derivatives under investigation; and (iv) summary of the DFT calculations of the CQ with additional basis sets for V (V) O2-and V(V)O-dipicolinate derivatives under investigation. This document can be reached through a direct link in the online article's HTML reference section or via the EPAPS homepage (http://www.aip.org/ pubservs/epaps.html).
36. R. K. Harris, E. D. Becker, S. M. C. De Menezes, R. Goodfellow, and P. Granger, Pure Appl. Chem. 73, 1795 (2001).
37. J. C. Cobas and F. J. Sardina, Concepts Magn. Reson. 19A, 80 (2003).
38. K. Eichele and R. E. Wasylishen (2001) (unpublished).
39. M. Bak, J. T. Rasmussen, and N. C. Nielsen, J. Magn. Reson. 147, 296 (2000).
40. M. J. T. Frisch, G. W. Trucks, H. B. Schlegel, GAUSSIAN 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
41. R. Dennington II, T. Keith, J. Millam, K. Eppinnett, W. L. Hovell, and R. Gilliland, GAUSSVIEW, Semichem, Inc., Shawnee Mission, 2003.
42. E. D. Glendening, A. E. Reed, J. E. Carpenter, and F. Weinhold, NBO (University of Wisconsin, Madison, 2001).
43. J. A. Bohmann, F. Weinhold, and T. C. Farrar, J. Chem. Phys. 107, 1173 (1997).
44. A. D. Becke, J. Chem. Phys. 98, 1372 (1993).
45. C. T. Lee, W. T. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
46. N. B. Balabanov and K. A. Peterson, J. Chem. Phys. 123, 064107 (2005).
47. R. Ditchfield, Mol. Phys. 27, 789 (1974).
48. K. Wolinski, J. F. Hinton, and P. J. Pulay, J. Am. Chem. Soc. 112, 8251 (1990).
49. M. E. Smith and E. R. H. van Eck, Prog. Nucl. Magn. Reson. Spectrosc. 34, 159 (1999).
50. M. Bühl, R. Schurhammer, and P. Imhof, J. Am. Chem. Soc. 126, 3310 (2004).
51. G. S. Harbison, Rocky Mountain Conference on Analytical Chemistry, Breckenridge, CO, 2007 (unpublished).
52. P. Blaha, K. Schwarz, G. K. H. Madsen, D. Kvasnicka, and J. Luitz, WIEN2K, An augmented plane wave plus local orbitals program for calculating crystal properties, Vienna University of Technology, Austria, 2001.
53. H. Koller, G. Engelhardt, A. P. M. Kentgens, and J. Sauer, J. Phys. Chem. 98, 1544 (1994).
54. N. F. Ramsey, Phys. Rev. 78, 699 (1950).
55. C. J. Jameson and H. S. Gutowsky, J. Chem. Phys. 40, 1714 (1964).
56. R. N. Lindquist, J. L. Lynn, and G. E. Lienhard, J. Am. Chem. Soc. 95, 8762 (1973).
57. J. Borden, D. C. Crans, and J. Florian, J. Phys. Chem. B 110, 14988 (2006).
58. D. C. Crans, R. A. Felty, and M. M. Miller, J. Am. Chem. Soc. 113, 265 (1991).
59. C. H. LeonLai, M. J. Gresser, and A. S. Tracey, Can. J. Chem. 74, 38 (1996).
60. W. J. Ray and C. B. Post, Biochemistry 29, 2779 (1990).
61. A. Butler, S. M. Parsons, S. K. Yamagata, and R. I. Delarosa, Inorg. Chim. Acta 163, 1 (1989).
62. L. C. Cantley, J. H. Ferguson, and K. Kustin, J. Am. Chem. Soc. 100, 5210 (1978).
63. I. R. Gibbons, M. P. Cosson, J. A. Evans, B. H. Gibbons, B. Houck, K. H. Martinson, W. S. Sale, and W. J. Y. Tang, Proc. Natl. Acad. Sci. U.S.A. 75, 2220 (1978).
64. J. Mason, Solid State Nucl. Magn. Reson. 2, 285 (1993).
65. M. R. Hansen, G. K. H. Madsen, H. J. Jakobsen, and J. Skibsted, J. Phys. Chem. B 110, 5975 (2006).