17O solid-state NMR and first-principles calculations of sodium trimetaphosphate (Na3P3O9), tripolyphosphate (Na5P3O10), and pyrophosphate (Na 4P2O7)

Inorganic Chemistry

Volumn 47, Issue 16, 2008, Pages 7327-7337

  Vasconcelos, Filipe ^a   Cristol, Sylvain ^a   Paul, Jean Francois ^a   Tricot, Grégory ^a   Amoureux, Jean Paul ^a   Montagne, Lionel ^a   Mauri, Francesco ^a   Delevoye, Laurent ^a  

^a UNITÉ DE CATALYSE ET DE CHIMIE DU SOLIDE   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 50449111009     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic800637p     Document Type: Article

References (53)

1. Tricot, G.; Montagne, L.; Delevoye, L.; Palavit, G. In Recent Advances in Solid-State NMR of Inorganic Polymeric Phosphate Materials; De Jaeger, R., Gleria, M., Eds.; Nova Science Publishers, Inc.: New York, USA, 2007; Chapter 13, pp 663-710.
2. Zeyer, M.; Montagne, L.; Kostoj, V.; Palavit, G.; Prochnow, D.; Jaeger, C. J. Non-Cryst. Solids 2002, 311, 223.
3. Flambard, A.; Montagne, L.; Delevoye, L. Chem. Commun. 2006, 3426.
4. Gan, Z.; Gorkov, P.; Cross, T. A.; Samoson, A.; Massiot, D. J. Am. Chem. Soc. 2002, 124, 5634.
5. Frydman, L.; Hardwood, J. J. Am. Chem. Soc. 1995, 117, 5367.
6. Medek, A.; Harwood, J. S.; Frydman, L. J. Am. Chem. Soc. 1995, 117, 12779.
7. Gan, Z. J. Am. Chem. Soc. 2000, 122, 3242.
8. Amoureux, J.-P.; Fernandez, C.; Steuernagel, S. J. Magn. Reson. 1996, A123, 116.
9. d'Espinose de Lacaillerie, J.-B.; Barberon, F.; Romanenko, K. V.; Lapina, O. B.; Le Pollès, L.; Gautier, R.; Gan, Z. J. Phys. Chem. B 2005, 109, 14033.
10. Dowell, N. G.; Ashbrook, S. E.; Wimperis, S. J. Phys. Chem. B 2004, 108, 13292.
11. Ashbrook, S.; Smith, M. E. Chem. Soc. Rev. 2006, 35, 718.
12. Wu, G. Prog. Nucl. Magn. Sped. 2008, 52, 118.
13. Lemaître, V.; Smith, M. E.; Watts, A. Solid State Nucl. Magn. Reson. 2004, 26-215.
14. Schramm, S.; Oldfield, E. J. Am. Chem. Soc. 1984, 106, 2502.
15. Timkem, H. C.; Turner, G. L.; Gilson, J. P.; Welsh, L. B.; Oldfield, E. J. Am. Chem. Soc. 1986, 108, 7231.
16. Clark, T. M.; Grandinetti, P. J.; Florian, P.; Stebbins, J. F. Phys. Rev. B 2004, 70, 064202.
17. Clark, T. M.; Grandinetti, P. J. Solid State Nucl. Magn. Reson. 2005, 27, 233.
18. Xue, X.; Kanzaki, M. Phys. Chem. Minerals 1998, 26, 14.
19. Kubicki, J.; Toplis, M. Am. Mineral. 2002, 87, 668.
20. Alam, T. M.; Segall, J. M. J. Mol. Struc.: Theochem 2004, 674, 167.
21. Cherry, B. R.; Alam, T. M.; Click, C.; Brow, R. K.; Gan, Z. J. Phys. Chem B 2003, 107, 4894.
22. Di Fiori, N.; Orendt, A. M.; Caputo, M. C.; Ferraro, M. B.; Facelli, J. C. Magn. Reson. Chem 2004, 42, S41.
23. Mauri, F.; Pfrommer, B. G.; Louie, S. G. Phys. Rev. Lett. 1996, 77, 5300.
24. Pickard, C. J.; Mauri, F. Phys. Rev. B 2001, 63, 245101.
25. Blöchl, P. E. Phys. Rev. B 1994, 50, 17953-17979.
26. Profeta, M.; Mauri, F.; Pickard, C. J. J. Am. Chem Soc. 2003, 125, 541-548.
27. Charpentier, T.; Ispas, S.; Profeta, M.; Mauri, F.; Pickard, C. J. J. Phys. Chem B 2004, 108, 4147-4161.
28. Gervais, C.; Profeta, M.; Babonneau, F.; Pickard, C. J.; Mauri, F. J. Phys. Chem. B 2004, 108, 13249-13253.
29. Benoit, M.; Profeta, M.; Mauri, F.; Pickard, C. J.; Tuckerman, M. E. J. Phys. Chem B 2005, 109, 6052-6060.
30. Ashbrook, S. E.; Le Pollès, L.; Pickard, C. J.; Berry, A. J.; Wimperis, S.; Farnan, I. Phys. Chem Chem Phys. 2007, 9, 1587.
31. Ashbrook, S. E.; Berry, A. J.; Frost, D. J.; Gregorovic, A.; Pickard, C. J.; Readman, J. E.; Wimperis, S. J. Am. Chem Soc. 2007, 129, 13213.
32. Iuga, D.; Schafer, H.; Verhagen, R.; Kentgens, A. J. Magn. Reson. 2000, 147, 192.
33. Massiot, D.; Fayon, F.; Alonso, B.; Trebosc, J.; Amoureux, J.-P. J. Magn. Reson. 2003, 164, 160.
34. Pfrommer, B.; Raczkowski, D.; Canning, A.; Louie, S. G.; Mauri, F.; Cote, M.; Yoon, Y.; Pickard, C. J.; Heynes, P. PARATEC (PARAllel Total Energy Code).
35. Kohn, W.; Sham, L. Phys. Rev. 1965, 140, 1133.
36. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
37. Trouillier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993.
38. Pyykkö, P. Mol. Phys. 2001, 99, 1617.
39. Ondik, H. Acta Crystallogr. 1967, 18, 226.
40. Corbridge, D. Acta Crystallogr. 1967, 13, 263.
41. Kresse, G.; Hafner, J. Phys. Rev. B 1993, 48, 13115.
42. Kresse, G.; Furthmuller, J. Phys. Rev. B 1996, 54, 11169.
43. See http://cms.mpi.univie.ac.at/vasp/.
44. Perdew, J. P.; Burke, K.; Wang, Y. Phys. Rev. B 1996, 54, 16533.
45. Kresse, G.; Joubert, D. Phys. Rev. B 1999, 59, 1758.
46. Koller, H.; Engelhardt, G.; Kentgens, A. P. M.; Sauer, J. J. Phys. Chem. 1994, 98, 1544.
47. Fyfe, C.; zu Altenschildesche, H. M.; Skibsted, J. Inorg. Chem. 1999, 38, 84.
48. Leung, K. Y.; Calvo, C. Can. J. Chem. 1972, 50, 2519-2526.
49. Kristensen, J. H.; Farnan, I. J. Chem. Phys. 2001, 114, 9608.
50. Schurko, R. W.; Wi, S.; Frydman, L. J. Phys. Chem. 2002, A106, 51.
51. Sammons, R. D.; Frey, P. A.; Bruzik, K.; Tsai, M.-D. J. Am Chem. Soc. 1983, 105, 5455.
52. Bryce, D. L.; Eichele, K.; Wasylishen, R. E. Inorg. Chem. 2003, 42, 5085.
53. Prochnow, D.; Grimmer, A.-R.; Freude, D. Solid State Nucl. Magn. Reson. 2006, 30, 69.