High field 33S solid state NMR and first-principles calculations in potassium sulfates

Journal of Physical Chemistry A

Volumn 114, Issue 1, 2010, Pages 309-316

  Moudrakovski, Igor ^a   Lang, Stephen ^a   Patchkovskii, Serguei ^a   Ripmeester, John ^a  

^a NATIONAL RESEARCH COUNCIL CANADA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC ORBITAL; DENSITY-FUNCTIONAL METHODS; EFG TENSORS; EXPERIMENTAL DATA; FIRST-PRINCIPLES CALCULATION; GAUSSIAN 98; GYROMAGNETIC RATIO; HIGH FIELD; HIGH MAGNETIC FIELDS; MOLECULAR CLUSTERS; NATURAL ABUNDANCE; PERIODIC BOUNDARY CONDITIONS; POTASSIUM SULFATE; PSEUDOPOTENTIAL APPROACH; QUANTUM-MECHANICAL CALCULATION; RELATIVE ORIENTATION; SEMI-QUANTITATIVE; SOLID STATE NMR; SULFUR ENVIRONMENTS;

GAGES; LIGHT POLARIZATION; MAGNETIC FIELDS; POTASSIUM; QUANTUM CHEMISTRY; QUANTUM THEORY; SULFUR; SULFUR COMPOUNDS;

NUCLEAR MAGNETIC RESONANCE;

POTASSIUM SULFATE; SULFATE; SULFUR;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

COMPUTER SIMULATION; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; SULFATES; SULFUR ISOTOPES;

EID: 75249085767     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp908206c     Document Type: Article

References (54)

1. Schmidt, M.; Siebert, W. The Chemistry of Sulfur; Pergamon Press: Oxford, England: 1975.
2. Industrial Applications of Batteries: From Cars to Aerospace and Energy Storage; Broussely, M., Pistoia, G. Eds.; Elsevier: Oxford, U.K., 2007.
3. Concrete Technology: New Trends, Industrial Applications; Proceedings of the International RILEM workshop; Barcelona, 1994; Aguado, A., Gettu, R., Shah, S. P. Eds.; Barcelona, 1994.
4. Natural Products in the New Millennium: Prospects and Industrial Application; Proceedings of the Phytochemical Society of Europe; Rauter, A. P., Palma, F. B., Justino, J., Araújo, M. E. Eds.; Kluwer Academic Publishers: The Netherlands: 2002.
5. Eckert, H.; Yesinowski, J. P. J. Am. Chem. Soc. 1986, 108, 2140.
6. Bastow, T. J.; Stuart, S. N. Phys. Status Solidi B 1988, 145, 719.
7. Daunch, W. A.; Rinaldi, P. L. J. Masn. Res. A 1996, 123, 219.
8. Wagler, T. A.; Daunch, W. A.; Rinaldi, P. L.; Palmer, A. R. J Masn. Reson. 2003, 161, 191.
9. Wagler, T. A.; Daunch, W. A.; Panzner, M.; Youngs, W. J.; Rinaldi, P. L. J. Masn. Reson. 2004, 170, 336.
10. Couch, S.; Howes, A. P.; Kohn, S. C.; Smith, M. E. Solid State Nucl. Masn. Reson. 2004, 26, 203.
11. Jakobsen, H.; Hove, A. R.; Bildsoe, H.; Skibsted, J. J. Masn. Reson. 2006, 180, 170.
12. d'Espinose de Lacaillerie, J.-B.; Barberon, F.; Bresson, B.; Fonollosa, P.; Zanni, H.; Fedorov, V. E.; Naumov, N. G.; Gan, Z. Cem. Concr. Res. 2006, 36, 1781.
13. Jakobsen, H. J.; Hove, A. R.; Bildsøe, H.,; Skibsted, J.; Brorson, M. Chem. Comm. 2007, 1629.
14. Hansen, M. R.; Brorson, M.; Bildsøe, H.; Skibsted, J.; Jakobsen, H. J. Masn. Reson. 2008, 190, 316.
15. O'Dell, L. A.; Klimm, K.; Freitas, J. C. C.; Kohn, S. C.; Smith, M. E. Appl. Masn. Reson. 2008, 35, 247.
16. Sutrisno, A.; Terskikh, V. V.; Huang, Y. Chem. Comm. 2009, 186.
17. Freude, D.; Haase, J. Quadrupole effects in solid-state nuclear magnetic resonance. In NMR Basic Principles and Progress; Diehl, P.; Fluck, E.; Günther, H.; Kasfeld, R.; Seelig, J., Eds.; Springuel-Verlag: Berlin, 1993, pp 1 -90; Vol 29.
18. Ashbrook, S. E.; Duer, M. J. Concepts Masn. Reson. A 2006, 28, 183.
19. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R. ; Montgomery J. A., Jr.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al.Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 98 (Revision A.11.3); Gaussian, Inc., Pittsburgh PA, 2002.
20. Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. J.; Refson, K.; Payne, M. C. Z. Kristallosr. 2005, 220, 567.
21. 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.
22. Charpentier, T.; Ispas, S.; Profeta, M.; Mauri, F.; Pickard, C. J. J. Phys. Chem. B 2004, 108, 4147.
23. Chappell, H.; Duer, M.; Groom, N.; Pickard, C.; Bristow, P. Phys. Chem. Chem. Phys. 2008, 10, 600.
24. Ashbrook, S. E.; Le Polle, L.; Pickard, C. J.; Berry, A. J.; Wimperis, S.; Farnan, I. Phys. Chem. Chem. Phys. 2007, 9, 1587.
25. Bryce, D. L.; Bultz, E. B.; Aebi, D. J. Am. Chem. Soc. 2008, 130, 9282.
26. Larsen, F. H.; Jakobsen, H. J.; Ellis, P. D.; Nielsen, N. C. J. Phys. Chem. A 1997, 101, 8597.
27. Mineely, P. J.; Tariq, S. A. Aust. J. Chem. 1984, 37, 191.
28. Bodart, P. R.; Amoureux, J. P.; Dumazy, Y.; Lefort, R. Mol. Phys. 2000, 98, 1545.
29. Kentgens, A. P. M.; Verhagen, R. Chem. Phys. Lett. 1999, 300, 435.
30. Belton, P. S.; Cox, I. J.; Harris, R. K. J. Chem. Soc. Faraday Trans. 2 1985, 81, 63.
31. Buess, M. NMR Tools for Origin, www.nmrtools.com.
32. OriginPro 7.0; OriginLab; www.originlab.com.
33. Lefort, R.; Wiench, J. W.; Pruski, M.; Amoureux, J.-P. J. Chem. Phys. 2002, 116, 2493.
34. Eichele, K., Wasylishen, R. E. WSolids NMR Simulation Package, v. 1.17.26; 2000.
35. Accelrys Materials Studio; v 4.1; www.accelrys.com.
36. (a) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1996, 77, 3865.
37. (b) Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys. Rev. Lett. 1997, 78, 1396.
38. Ojima, K.; Nishihata, Y.; Sawada, A. Acta Cryst. B 1995, 51, 287.
39. (a) Payan, F.; Haser, R. Acta Cryst. B 1976, 32, 1875.
40. (b) Cotton, F. A.; Frenz, B. A.; Hunter, D. L. Acta Cryst. B 1975, 31, 302.
41. Ståhl, K.; Balic-Zunic, T.; da Silva, F.; Eriksen, K. M.; Berg, R. W.; Fehrmann, R. J. Solid State Chem. 2005, 178, 1697.
42. Naumov, D.Yu.; Virovetc, A. V.; Podberezskaya, H. B.; Novikov, P. B.; Politov, A. A. Zhurn. Struct. Khim. 1997, 38, 922.
43. Stevens, F.; Van Speybroeck, V.; Pauwels, E.; Vrielinck, H.; Callens, F.; Waroquier, M. Phys. Chem. Chem. Phys. 2005, 7, 240.
44. Sousa, C.; Casanovas, J.; Rubio, J.; Illas, F. J. Comput. Chem. 1993, 14, 680.
45. Sundholm, D.; Olsen, J. Phys. Rev.A 1990, 42, 1160.
46. Haeberlen, U. In Advances in Magnetic Resonance; Waugh, J. S., Ed.; Academic Press, New York: 1976; Suppl. 1.
47. Mehring, M. Principles of High Resolution NMR in Solids, 2nd ed.; Springer-Verlag: Berlin, 1983.
48. Wasylishen, R. E.; Mooibroek, S.; Macdonald, J. B. J. Chem. Phys. 1984, 81, 1057.
49. Jackowski, K.; Makulski, W.; Kozminski, W. Magn. Reson. Chem. 2002, 40, 563.
50. Makulski, W.; Jackowski, K. J. Mol. Struct. 2004, 704, 219.
51. Cotton, F. A.; Diosa, J. E.; Vargas, R. A.; Mina, E.; Torijano, E.; Mellander, B.-E. Phys. Stat. Sol. B 2000, 220, 641.
52. Abdel-Kader, M. M.; El-Shawarby, A.; Housny, W. M.; El-Tanahy, Z. H.; El-Kabbany, F. Mater. Res. Bull. 1994, 29, 317.
53. Gerlich, D.; Siegert, H. Acta Cryst.A 1975, 31, 207.
54. Aitken, R. A.; Arumugam, S.; Mesher, S. T. E.; Riddell, F. G. J. Chem. Soc., Perkin Trans. 2 2002, 225.