14N and81Br quadrupolar nuclei as sensitive NMR probes of n-alkyltrimethylammonium bromide crystal structures. An experimental and theoretical study

Journal of Physical Chemistry B

Volumn 113, Issue 35, 2009, Pages 11906-11920

  Alonso, Bruno ^a   Massiot, Dominique ^b   Florian, Pierre ^b   Paradies, Henrich H ^c   Gaveau, Philippe ^a   Mineva, Tzonka ^a  

^a UNIVERSITÉ DE MONTPELLIER   (France)

^b UNIVERSITÉ D'ORLÉANS   (France)

^c UNIVERSITY OF SALFORD   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

AMMONIUM COMPOUNDS; ANIONIC SURFACTANTS; CATIONIC SURFACTANTS; COMPUTER SIMULATION LANGUAGES; DYES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROBES;

ALKYL CHAIN LENGTHS; ALKYLTRIMETHYLAMMONIUM BROMIDES; AMPHIPHILIC PROPERTY; ANIONIC GROUPS; BOND ANGLE; COMPREHENSIVE STUDIES; NMR PROBE; NMR SPECTRUM; POLYCRYSTALLINE SAMPLES; QUADRUPOLAR COUPLING; QUADRUPOLAR NUCLEUS; SENSITIVE PROBE; SOLID STATE NMR; STRUCTURAL VARIATIONS; THEORETICAL CALCULATIONS; THEORETICAL STUDY; X- RAY DIFFRACTION;

NUCLEAR MAGNETIC RESONANCE;

EID: 69549111330     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp9027904     Document Type: Article

References (96)

1. Clint, J. H. Surfactant aggregation; Blackie and son, Chapman and Hall: Glasgow, Scotland, 1992.
2. Porter, M. R. Handbook of surfactants, 2nd ed.; Blackie Academic and Professional, Chapman and Hall: Glasgow, Scotland, 1994.
3. Chiola, V.; Ritsko, J. E.; Vanderpool, C. D. Process for producing low-bulk density silica; Office, U. P., Ed. USA, 1971 ; Vol.US Patent 3,556,725.
4. Kresge, C. T.; Leonowicz, M. E.; Roth, W. J.; Vartuli, J. C.; Beck, J. S. Nature 1992, 359, 710.
5. Corma, A. Chem Rev. 1997, 97, 2373.
6. Davis, M. E. Nature 2002, 417, 813.
7. Soler-Illia, G. J. A. A.; Sanchez, C.; Lebeau, B.; Patarin, J. Chem. Rev. 2002, 102, 4093.
8. Hamley, I. W. Angew. Chem, Int. Ed. 2003, 42, 1692.
9. Wan, Y.; Zhao, D. Chem Rev. 2007, 107, 2821.
10. Monnier, A.; Schuth, F.; Huo, Q.; Kumar, D.; Margolese, D.; Maxwell, R. S.; Stucky, G. D.; Krishnamurty, M.; Petroff, P.; Firouzi, A.; Janicke, M.; Chmelka, B. F. Science 1993, 261, 1299.
11. Huo, Q.; Margolese, D. I.; Ciesla, U.; Feng, P.; Gier, T. E.; Sieger, P.; Leon, R.; Petroff, P. M.; Schüth, F.; Stucky, G. D. Nature 1994, 368, 317.
12. Firouzi, A.; Kumar, D.; Bull, L. M.; Besier, T.; Sieger, P.; Huo, Q.; Walker, S. A.; Zasadzinski, J. A.; Glinka, C.; Nicol, J.; Margolese, D.; Stucky, G. D.; Chmelka, B. F. Science 1995, 267, 1138.
13. Galarneau, A.; DiRenzo, F.; Fajula, F.; Mollo, L.; Fubini, B.; Ottaviani, M. F. J. Colloid Interface Sei. 1998, 201, 105.
14. Frasch, J.; Lebeau, B.; Soulard, M.; Patarin, J.; Zana, R. Langmuir 2000, 16, 9049.
15. Tolbert, S. H.; Landry, C. C.; Stucky, G. D.; Chmelka, B. F.; Norby, P.; Hanson, J. C.; Monnier, A. Chem. Mater. 2001, 13, 2247.
16. Echchahed, B.; Morin, M.; Biais, S.; Badiei, A.-R.; Berhault, G.; Bonneviot, L. Microporous Mesoporous Mater. 2001, 44-45, 53.
17. Sadasivan, S.; Fowler, C. E.; Khushalani, D.; Mann, S. Angew. Chem., Int. Ed. 2002, 41, 2151.
18. Che, S.; Lim, S.; Kaneda, M.; Yoshitake, H.; Terasaki, O.; Tatsumi, T. J. Am. Chem. Soc. 2002, 124, 13962.
19. Blume, A.; Zemb, T. Curr. Opin. Colloid Interface Sei. 2002, 7, 66.
20. Gov, N.; Borukhov, I.; Goldfarb, D. Langmuir 2006, 22, 605.
21. Chen, C.-Y.; Burkett, S. L.; Li, H.-X.; Davis, M. E. Microporous Mater. 1993, 2, 27.
22. Steel, A.; Carr, S. W.; Anderson, M. W. J. Chem. Soc., Chem. Commun. 1994, 1571.
23. Egger, C. C.; Anderson, M. W.; Tiddy, G. J. T.; Casci, J. L. Understanding the growth mechanism in SBA-I synthesis. In Studies in Surface Science and Catalysis; vanSteen, E., Callanan, L. H., Claeys, M., Eds.; Elsevier: Amsterdam, 2004; Vol.154; p 489.
24. Melnyk, I. V.; Zub, Y. L.; Véron, E.; Massiot, D.; Cacciaguerra, T.; Alonso, B. J. Mater. Chem 2008, 18, 1368.
25. Jeschke, G.; Jansen, M. Angew. Chem., Int. Ed. 1998, 37, 1282.
26. Khitrin, A. K.; Fung, B. M. J. Chem Phys. 1999, 111, 8963.
27. Jakobsen, H. J.; Bildsøe, H.; Skibsted, J.; Giavani, T. J. Am. Chem. Soc. 2001, 123, 5098.
28. Grey, C. P.; Veeman, W. S. Chem Phys. Lett. 1992, 192, 379.
29. Grey, C. P.; Veeman, W. S.; Vega, A. J. J. Chem Phys. 1993, 98, 7711.
30. Sachleben, J. R.; Beverwyk, P.; Frydman, L. J. Magn. Reson. 2000, 144, 330.
31. Hughes, E.; Gullion, T.; Goldbourt, A.; Vega, S.; Vega, A. J. J. Magn. Reson. 2002, 156, 230.
32. Gan, Z. J. Am. Chem Soc. 2006, 128, 6040.
33. Cavadini, S.; Lupulescu, A.; Antonijevic, S.; Bodenhausen, G. J. Am. Chem Soc. 2006, 128, 7706.
34. Amoureux, J.-P.; Wang, Q.; Hu, B.; Lafon, O.; Trébosc, J.; Deng, F. Chem Commun. 2008, 6525.
35. Bloom, M.; LeGros, M. A. Can. J. Phys. 1986, 1522.
36. Tycko, R.; Opella, S. J. J. Am. Chem. Soc. 1986, 108, 3531.
37. Tycko, R.; Stewart, P. L.; Opella, S. J. J. Am. Chem. Soc. 1986, 108, 5419.
38. Giavani, T.; Johannsen, K.; Jacobsen, C. J. H.; Blom, N.; Bildsøe, H.; Skibsted, J.; Jakobsen, H. J. Solid State Nucl. Magn. Reson. 2003, 24, 218.
39. Jakobsen, H. J.; Hove, A. R.; Hazell, R. G.; Bildsøe, H.; Skibsted, J. Magn. Reson. Chem 2006, 44, 348.
40. Rothgeb, T. M.; Oldfield, E. J. Biol. Chem 1981, 256, 6004.
41. Pratum, T. K.; Klein, M. P. J. Magn. Reson. 1983, 53, 473.
42. Bryce, D. L.; Sward, G. D. Magn. Reson. Chem. 2006, 44, 409.
43. Gan, Z. H.; Gor'kov, P.; Cross, T. A.; Samoson, A.; Massiot, D. J. Am. Chem. Soc. 2002, 124, 5634.
44. Jakobsen, H. J.; Hove, A. R.; Bildsøe, H.; Skibsted, J.; Brorson, M. J. Magn. Reson. 2007, 185, 159.
45. Paradies, H. H.; Clancy, S. F. Rigaku J. 2000, 17, 20.
46. Harris, R. K.; Becker, E. D.; CabralDeMenezes, S. M.; Granger, P.; Hoffman, R. E.; Zilm, K. W. Pure Appl. Chem. 2008, 80, 59.
47. Fernandez, C.; Bodart, P.; Amoureux, J. P. Solid State Nucl. Magn. Reson. 1994, 3, 79.
48. Skibsted, J.; Nielsen, N. C.; Bildsøe, H.; Jakobsen, H. J. J. Am. Chem. Soc. 1993, 115, 7351.
49. Hayashi, S. Magn. Reson. Chem. 1996, 34, 791.
50. Massiot, D.; Fayon, F.; Capron, M.; King, I.; Calvé, S. L.; Alonso, B.; Durand, J.-O.; Bujoli, B.; Gan, Z.; Hoatson, G. Magn. Reson. Chem. 2002, 40, 70.
51. http://crmht-europe.cnrs-orleans.fr/dmfit/help/.
52. Vosegaard, T.; Skibsted, J.; Bildsøe, H.; Jakobsen, H. J. J. Phys. Chem. 1995, 99, 10731.
53. Cadars, S.; Lesage, A.; Hedin, N.; Chmelka, B. F.; Emsley, L. J. Phys. Chem B 2006, 110, 16982.
54. Pham, T. N.; Griffin, J. M.; Masiero, S.; Lena, S.; Gottarelli, G.; Hodgkinson, P.; Filip, C.; Brown, S. P. Phys. Chem. Chem. Phys. 2007, 9, 3416.
55. Hiet, J.; Deschamps, M.; Pellerin, N.; Fayon, F.; Massiot, D. Phys. Chem. Chem. Phys. [Online early access], DOI: 10.1039/B906399D. Published Online: June 26, 2009.
56. Saunders, V. R.; Dovesi, R.; Roetti, C.; Orlando, R.; Zicovich-Wilson, C. M.; Pascale, F. N. M.; Civalleri, B.; Doll, K.; Harrison, N. M.; Bush, I. J.; D'Arco, P.; Llunell, M. CRYSTAL 06 user's manual; Universita' degli Studi di Torino: Torino, Italy, 2008.
57. Wyckoff, R. W. G. Crystal Structures, 2nd ed.; Interscience, John Wiley and Sons: New York, 1965; Vol.1.
58. Dufourcq, J.; Haget-Bouillaud, Y.; Chanh, N. B.; Lemanceau, B. Acta Crystallogr. 1972, B28, 1305.
59. Evans, D. J.; Hughes, D. L. Acta Crystallogr. 1990, C46, 1452.
60. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
61. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
62. Gatti, C.; Saunders, V. R.; Roetti, C. J. Chem Phys. 1994, 101, 10686.
63. http://www.crystal.unito.it/Basis-Sets/Ptable.html.
64. Godbout, N.; Salahub, D. R.; Andzelm, J.; Wimmer, E. Can. J. Chem. 1992, 70, 560.
65. 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.; 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 03, revision C.02; Gaussian, Inc.: Pittsburgh, PA, 2003.
66. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
67. Curtiss, L. A.; McGrath, M. P.; Blandeau, J.-P.; Davis, N. E.; Binning, R. C., Jr.; Radom, L. J. Chem Phys. 1995, 103, 6104.
68. Glukhovstev, M. N.; Pross, A.; McGrath, M. P.; Radom, L. J. Chem. Phys. 1995, 103, 1878.
69. Kutzelnigg, W.; Fleischer, U.; Schindler, M. Al - Cl: The IGLOMethod: Ab Initio, Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities; Springer-Verlag: Heidelberg, Germany, 1990; Vol.23.
70. Dunning, T. H., Jr. J. Chem. Phys. 1989, 90, 1007.
71. Woon, D. E.; Dunning, T. H., Jr. J. Chem. Phys. 1993, 98, 1358.
72. Harris, R. K.; Becker, E. D.; Cabral-De-Menezes, S. M.; Goodfellow, R.; Granger, P. Pure Appl. Chem. 2001, 73, 1795.
73. The hydrophobic effect; Tanford, C., Ed.; Wiley: New York, 1980.
74. Chem3D Pro 11.0.1; Cambridges oft: Cambridge, MA, 2007.
75. Bastow, T.; Massiot, D.; Coutures, J. P. Solid State Nucl. Magn. Reson. 1998, 10, 241.
76. 1H}.
77. Other spectra and models are accessible as Supporting Information.
78. Walter, T. H.; Turner, G. L.; Oldfield, E. J. Magn. Reson. 1988, 76, 106.
79. Blanchard, J.; Bonhomme, C.; Maquet, J.; Sanchez, C. J. Mater. Chem. 1998, 8, 985.
80. Alavi, A.; Lynden-Bell, R. M.; Willis, P. A.; Swainson, I. P.; Brown, R. J. C Can. J. Chem 1998, 76, 1581.
81. Norbert, A.; Brun, B.; Dara, C. Bull. Soc. Fr. Mineral. Crystallogr. 1975, 98, 111.
82. Szulzewsky, K.; Schulz, B.; Vollhardt, D. Cryst Res. Technol. 1983, 18, 1003.
83. Campanelli, A. R.; Scaramuzza, L. Acto Crystallogr. 1986, C42, 1380.
84. Ramos-Silva, M.; Matos-Beja, A.; Paixão, J. A. Acta Crystallogr. 2003, E59, 01151.
85. Johnson, C.; Moore, E. A.; Mortimer, M. Solid State Nucl. Magn. Reson. 2005, 27, 155.
86. Thangaraj, A.; Rajamohanan, P. R.; Suryavanshi, P. M.; Ganapathy, S. J. Chem. Soc., Chem. Commun. 1991, 493.
87. Blears, D. J.; Danyluk, S. S.; Bock, E. J. Phys. Chem. 1968, 72, 2269.
88. Dufourcq, J.; Lemanceau, B. J. Chim Phys. 1970, 67, 9.
89. Mahajan, M.; NageswaraRao, B. D. J. Phys. Chem. Solids 1972, 33, 2191.
90. Albert, S.; Gutowsky, H. S.; Ripmeester, J. A. J. Chem. Phys. 1972, 56, 3672.
91. Polak, M.; Sheinblatt, M. J. Magn. Reson. 1973, 12, 261.
92. Ratcliffe, C I.; Ripmeester, J. A. Can. J. Chem. 1986, 64, 1348.
93. Q.
94. Henriksson, U.; Blackmore, E. S.; Tiddy, G. J. T.; Soederman, O. J. Phys. Chem. 1992, 96, 3894.
95. 4Cl, but in this case, N atoms are directly bound to H atoms and not to C atoms.
96. Trill, H.; Eckert, H.; Srdanov, V. I. J. Phys. Chem. B 2003, 107, 8779.