Dynamic effects in MAS and MQMAS NMR spectra of half-integer quadrupolar nuclei: Calculations and an application to the double perovskite cryolite

Journal of the American Chemical Society

Volumn 127, Issue 47, 2005, Pages 16701-16712

  Kotecha, Mrignayani ^a   Chaudhuri, Santanu ^b   Grey, Clare P ^b   Frydman, Lucio ^a  

^a WEIZMANN INSTITUTE OF SCIENCE   (Israel)

^b STONY BROOK UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; MOLECULAR ORIENTATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

DYNAMIC PROCESSES; HALF-INTEGER QUADRUPOLAR NUCLEI; MAGIC-ANGLE SPINNING;

PEROVSKITE;

ALUMINUM; CRYOLITE; FLUORINE; PEROVSKITE; SODIUM; UNCLASSIFIED DRUG;

ARTICLE; BINDING SITE; COMPUTER PREDICTION; MAGIC ANGLE SPINNING NUCLEAR MAGNETIC RESONANCE; MOLECULAR DYNAMICS; MOLECULAR MODEL; MULTIPLE QUANTUM NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; ORIENTATION; PROCESS MODEL; QUALITATIVE ANALYSIS; ROTATION; SIMULATION;

EID: 28444479161     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja0549749     Document Type: Article

References (50)

1. Spiess, H. W. NMR: Basci Principles and Progress 1978, 15, 1.
2. Mehring, M. High-Resolution NMR in Solids; Springer-Verlag: Berlin, 1983.
3. Spiess, H. W. Adv. Polym. Sci. 1985, 66, 23.
4. Schmidt-Rohr K.; Spiess, H. W. Multidimensional Solid-State NMR and Polymers; Academic Press: London, 1994.
5. Hoatson G. L.; Vold, R. L. NMR: Basic Principles and Progress 1994, 32, 1.
6. Duer, M. J. Ed. Solid State NMR: Theory and Applications; Blackwell Science: London, 2001.
7. Witschas, M.; Eckert, H.; Freiheit, H.; Putnis, A.; Korus, G.; Jansen, M. J. Phys. Chem. A 2001, 105, 6808.
8. Kristensen, J. H.; Farnan, I. J. Chem. Phys. 2001, 114, 9608.
9. Schurko, R. W.; Wi, S.; Frydman, L. J. Phys. Chem. A 2002, 106, 51.
10. Ashbrook, S.; Antonijevic, S.; Berry, A. J.; Wimperis, S. Chem. Phys. Lett. 2002, 364, 634.
11. Larsen, F. H. J. Magn. Reson. 2004, 171, 293.
12. Smith, M. E.; van Eck, E. R. H. Prag. Nucl. Magn. Reson. Spectrosc. 1999, 34, 159.
13. Laws, D. D.; Bitter, H.-M. L.; Jerschow, A. Angew. Chem., Int. Ed. 2002, 41, 3096.
14. v. Naray-Szabo, St.; Sasvari, K. Z. Kristallogr. 1938, 99, 27.
15. Suzuki, K. J. Phys. Soc. Jpn. 1995, 64, 674.
16. Yang, H.; Ghose, S.; Hatch, D. Phys. Chem. Miner. 1993, 19, 528.
17. Zhou, Q.; Kennedy, B. J. J. Solid State Chem. 2004, 177, 654.
18. Spearing, D. R.; Stebbins J. F.; Farnan, I. Phys. Chem. Miner. 1994, 21, 373.
19. Du, L. S. Ph.D. Thesis, SUNY Stony Brook. Chapter 4, 2000.
20. Lacassagne, V.; Bessada, C.; Massiot, D.; Florian, P.; Coutures, J. P. J. Chim. Phys. 1998, 95, 322.
21. McConnell, H. M. J. Chem. Phys. 1958, 28, 430.
22. Abragam, A. Principles of Nuclear Magnetism; Oxford University Press: New York, 1961.
23. Freude, D.; Haase, J. NMR: Basic Principles and Progress 1993, 29, 1.
24. Frydman, L. Annu. Rev. Phys. Chem. 2001, 52, 463.
25. Haeberlen, U. Advances in Magnetic Resonance, Supplement I; Waugh, J. S., Ed.; Academic Press: New York, 1976.
26. Marinelli, L.; Frydman, L. Chem. Phys. Lett. 1997, 275, 188.
27. Friedrich, U.; Schnell, I.; Brown, S. P.; Lupulescu, A.; Demco, D. E.; Spiess, H. W. Mol. Phys. 1998, 95, 1209.
28. Maricq, M. M.; Waugh, J. S. J. Chem. Phys. 1979, 70, 3300.
29. Schmidt, A.; Vega, S. J. Chem. Phys. 1987, 87, 6895.
30. Ernst, R. R.; Bodenhausen, G.; Wokaun, A. Principles of Nuclear Magnetic Resonance in One and Two Dimensions; Clarendon: Oxford, 1987.
31. Madhu, P. K.; Goldbourt, A.; Frydman, L.; Vega, S. Chem. Phys. Lett. 1999, 307, 741.
32. Edén, M.; Levitt, M. H. J. Magn. Reson. 1998, 132, 200.
33. Bak, M.; Rasmussen, J. M.; Nielsen, N. C. J. Magn. Reson. 2000, 147, 296.
34. Silly, G.; Legein, C.; Buzare, J. Y.; Calvayrac, F. Solid State NMR 2004, 25, 241.
35. Dirken, P. J.; Jansen, J. B. H.; Schuiling, R. D. Am. Mineral. 1992, 77, 718.
36. Rothwell, W. P.; Waugh, J. S. J. Chem. Phys. 1981, 74, 2721.
37. Hawthrone, F. C.; Ferguson, R. B. Can. Mineral. 1975, 13, 377.
38. Munowitz, M. G.; Griffin, R. G.; Bodenhausen G.; Wang T. H. J. Am. Chem. Soc. 1981, 103, 2529.
39. Schaefer, J.; McKay, R. A.; Stejskal, E. O.; Dixon, W. T. J. Magn. Reson. 1983, 52, 123.
40. Hong, M.; Gross, J. D.; Rienstra, C. M.; Griffin, R. G.; Kumashiro, K. K.; Schmidt-Rohr, K. J. Magn. Reson. 1997, 129, 85.
41. McElheny, D.; DeVita, E.; Frydman, L. J. Magn. Reson. 2000, 143, 321.
42. Grinshtein, J.; Grant, C. V.; Frydman, L. J. Am. Chem. Soc. 2002, 124, 13344.
43. Grinshtein, J.; Frydman, L. J. Am. Chem. Soc. 2003, 125, 7451.
44. Wang, F.; Grey. C. P. Chem. Mater. 1997, 9, 1068-1070.
45. Wang, F.; Grey, C. P. J. Am. Chem. Soc. 1998, 120, 970-980.
46. Solheim, A.; Sterten, A. Proc. 9th International Symposium on Light Metals Production, Tromø - Trondheim, Norway, Aug. 18th-21th, 1997; pp 225-234.
47. Dewing, E. W. Metal. Mater. Trans. 1997, 28B, 1299.
48. Castiglione, M. PhD Thesis, University of Oxford, 2001; Castiglione, M.; Chaudhuri, S.; Madden, P. M., unpublished.
49. Foy, L. Part II Thesis, University of Oxford, 2004.
50. Chaudhuri, S.; Chupas, P.; Wilson, M.; Madden, P. A.; Grey, C. P. J. Phys. Chem. B 2004, 108, 3437.