Measuring dipolar and J coupling between quadrupolar nuclei using double-rotation NMR

Journal of Chemical Physics

Volumn 138, Issue 17, 2013, Pages

  Perras, Frédéric A ^a   Bryce, David L ^a  

^a UNIVERSITY OF OTTAWA   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

BONDING INTERACTIONS; DIPOLAR INTERACTION; INTERNUCLEAR DISTANCES; ORBITAL CONTRIBUTION; QUADRUPOLAR INTERACTIONS; QUADRUPOLAR NUCLEUS; SPECTRAL BROADENING; STRUCTURAL INFORMATION;

MOLECULAR ORBITALS;

NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

EID: 84877781226     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4802192     Document Type: Article

References (122)

1. R. K. Harris, Solid State Sci. 6, 1025 (2004); 10.1016/j. solidstatesciences.2004.03.040
2. S. E. Ashbrook, Phys. Chem. Chem. Phys. 11, 6892 (2009); 10.1039/b907183k
3. S. E. Ashbrook and S. Wimperis, Quadrupolar coupling: An introduction and crystallographic aspects., in Encyclopedia of Magnetic Resonance, edited by, R. K. Harris, and, R. E. Wasylishen, (Wiley, Chichester, 2011).
4. B. J. Wylie, C. D. Schwieters, E. Oldfield, and C. M. Rienstra, J. Am. Chem. Soc. 131, 985 (2009); 10.1021/ja804041p
5. B. J. Wylie, L. J. Sperling, A. J. Nieuwkoop, W. T. Franks, E. Oldfield, and C. M. Rienstra, Proc. Natl. Acad. Sci. U.S.A. 108, 16974 (2011). 10.1073/pnas.1103728108
6. R. Witter, U. Sternberg, S. Hesse, T. Kondo, F.-T. Koch, and A. S. Ulrich, Macromolecules 39, 6125 (2006); 10.1021/ma052439n
7. D. H. Brouwer and G. D. Enright, J. Am. Chem. Soc. 130, 3095 (2008); 10.1021/ja077430a
8. D. H. Brouwer, J. Am. Chem. Soc. 130, 6306 (2008); 10.1021/ja800227f
9. D. H. Brouwer, J. Magn. Reson. 194, 136 (2008). 10.1016/j.jmr.2008.06.020
10. B. Zhou, T. Giavani, H. Bildsoe, J. Skibsted, and H. J. Jakobsen, Chem. Phys. Lett. 402, 133 (2005); 10.1016/j.cplett.2004.12.015
11. C. M. Widdifield and D. L. Bryce, Phys. Chem. Chem. Phys. 11, 7120 (2009); 10.1039/b911448n
12. F. A. Perras and D. L. Bryce, J. Phys. Chem. C 116, 19472 (2012). 10.1021/jp308273h
13. T. Gullion and J. Schaefer, J. Magn. Reson. 81, 196 (1989) 10.1016/0022-2364(89)90280-1;
14. A. W. Hing, S. Vega, and J. Schaefer, J. Magn. Reson. 96, 205 (1992); 10.1016/0022-2364(92)90305-Q
15. A. E. Bennett, J. H. Ok, R. G. Griffin, and S. Vega, J. Chem. Phys. 96, 8624 (1992); 10.1063/1.462267
16. Y. K. Lee, N. D. Kurur, M. Helmle, O. G. Johannessen, N. C. Nielsen, and M. H. Levitt, Chem. Phys. Lett. 242, 304 (1995); 10.1016/0009-2614(95)00741-L
17. M. Hohwy, H. J. Jakobsen, M. Edén, M. H. Levitt, and N. C. Nielsen, J. Chem. Phys. 108, 2686 (1998); 10.1063/1.475661
18. A. Brinkmann, M. Edén, and M. H. Levitt, J. Chem. Phys. 112, 8539 (2000); 10.1063/1.481458
19. M. Carravetta, M. Edén, X. Zhao, A. Brinkmann, and M. H. Levitt, Chem. Phys. Lett. 321, 205 (2000); 10.1016/S0009-2614(00)00340-7
20. C. P. Jaroniec, C. Filip, and R. G. Griffin, J. Am. Chem. Soc. 124, 10728 (2002). 10.1021/ja026385y
21. C. P. Grey and W. S. Veeman, Chem. Phys. Lett. 192, 379 (1992); 10.1016/0009-2614(92)85486-T
22. T. Gullion, Chem. Phys. Lett. 246, 325 (1995); 10.1016/0009-2614(95) 01120-X
23. M. Nijman, M. Ernst, A. P. M. Kentgens, and B. H. Meier, Mol. Phys. 98, 161 (2000); 10.1080/00268970009483280
24. X. Lu, O. Lafon, J. Trébosc, G. Tricot, L. Delevoye, F. Méar, L. Montagne, and J.-P. Amoureux, J. Chem. Phys. 137, 144201 (2012); 10.1063/1.4753987
25. X. Lu, O. Lafon, J. Trébosc, and J.-P. Amoureux, J. Magn. Reson. 215, 34 (2012); 10.1016/j.jmr.2011.12.009
26. F. Pourpoint, J. Trébosc, R. M. Gauvin, Q. Wang, O. Lafon, F. Deng, and J.-P. Amoureux, ChemPhysChem 13, 3605 (2012). 10.1002/cphc.201200490
27. S. E. Ashbrook and S. Wimperis, J. Chem. Phys. 131, 194509 (2009); 10.1063/1.3263904
28. D. Iuga, J. Magn. Reson. 208, 225 (2011). 10.1016/j.jmr.2010.11.007
29. N. G. Dowell, S. E. Ashbrook, and S. Wimperis, J. Phys. Chem. A 106, 9470 (2002); 10.1021/jp021315z
30. M. Edén and L. Frydman, J. Phys. Chem. B 107, 14598 (2003); 10.1021/jp035794t
31. T. G. Ajithkumar, E. R. H. van Eck, and A. P. M. Kentgens, Solid State Nucl. Magn. Reson. 26, 180 (2004). 10.1016/j.ssnmr.2004.03.005
32. S. Wi, J. W. Logan, D. Sakellariou, J. D. Walls, and A. Pines, J. Chem. Phys. 117, 7024 (2002). 10.1063/1.1506907
33. M. Edén, D. Zhou, and J. Yu, Chem. Phys. Lett. 431, 397 (2006); 10.1016/j.cplett.2006.09.081
34. Q. Wang, B. Hu, O. Lafon, J. Trébosc, F. Deng, and J.-P. Amoureux, J. Magn. Reson. 200, 251 (2009); 10.1016/j.jmr.2009.07.009
35. A. Brinkmann and M. Edén, Can. J. Chem. 89, 892 (2011). 10.1139/v11-020
36. M. Edén, J. Grinshtein, and L. Frydman, J. Am. Chem. Soc. 124, 9708 (2002); 10.1021/ja020534v
37. S. Wi, H. Heise, and A. Pines, J. Am. Chem. Soc. 124, 10652 (2002). 10.1021/ja027043v
38. A. P. M. Kentgens, E. R. H. van Eck, T. G. Ajithkumar, T. Anupõld, J. Past, A. Reinhold, and A. Samoson, J. Magn. Reson. 178, 212 (2006); 10.1016/j.jmr.2005.09.014
39. I. Hung, A. P. Howes, T. Anupõld, A. Samoson, D. Massiot, M. E. Smith, S. P. Brown, and R. Dupree, Chem. Phys. Lett. 432, 152 (2006); 10.1016/j.cplett.2006.10.085
40. A. Brinkmann, A. P. M. Kentgens, T. Anupõld, and A. Samoson, J. Chem. Phys. 129, 174507 (2008); 10.1063/1.3005395
41. F. A. Perras, I. Korobkov, and D. L. Bryce, Phys. Chem. Chem. Phys. 14, 4677 (2012). 10.1039/c2cp40273d
42. A. Samoson, E. Lippmaa, and A. Pines, Mol. Phys. 65, 1013 (1988); 10.1080/00268978800101571
43. B. F. Chmelka, K. T. Mueller, A. Pines, J. Stebbins, Y. Wu, and J. W. Zwanziger, Nature (London) 339, 42 (1989); 10.1038/339042a0
44. A. Samoson and A. Pines, Rev. Sci. Instrum. 60, 3239 (1989); 10.1063/1.1140558
45. R. Dupree, Double rotation NMR., in Encyclopedia of Magnetic Resonance, edited by, R. K. Harris, and, R. E. Wasylishen, (Wiley, Chichester, 2011).
46. G. Wu and R. E. Wasylishen, Mol. Phys. 95, 1177 (1998). 10.1080/00268979809483249
47. E. Kundla and M. Alla, in Proceedings of the 20th Congress AMPERE, Tallinn, 1978, edited by, E. Kundla, E. Lippmaa, and, T. Saluvere, (Spring-Verlag, Berlin, 1979), p. 92;
48. A. Naito, S. Ganapathy, and C. A. McDowell, J. Chem. Phys. 74, 5393 (1981); 10.1063/1.440968
49. J. G. Hexem, M. H. Frey, and S. J. Opella, J. Chem. Phys. 77, 3847 (1982); 10.1063/1.444338
50. N. Zumbulyadis, P. M. Henrichs, and R. H. Young, J. Chem. Phys. 75, 1603 (1981); 10.1063/1.442264
51. E. M. Menger and W. S. Veeman, J. Magn. Reson. 46, 257 (1982); 10.1016/0022-2364(82)90141-X
52. J. Böhm, D. Fenzke, and H. Pfeifer, J. Magn. Reson. 55, 197 (1983); 10.1016/0022-2364(83)90232-9
53. A. C. Olivieri, L. Frydman, and L. E. Diaz, J. Magn. Reson. 75, 50 (1987); 10.1016/0022-2364(87)90313-1
54. A. C. Olivieri, J. Magn. Reson. 81, 201 (1989); 10.1016/0022-2364(89) 90281-3
55. R. K. Harris and A. C. Olivieri, Prog. Nucl. Magn. Reson. Spectrosc. 24, 435 (1992). 10.1016/0079-6565(92)80004-Y
56. F. A. Perras and D. L. Bryce, J. Magn. Reson. 213, 82 (2011). 10.1016/j.jmr.2011.08.043
57. J. McManus, R. Kemp-Harper, and S. Wimperis, Chem. Phys. Lett. 311, 292 (1999); 10.1016/S0009-2614(99)00788-5
58. G. Wu and K. Yamada, Chem. Phys. Lett. 313, 519 (1999); 10.1016/S0009-2614(99)01090-8
59. S. Wi and L. Frydman, J. Chem. Phys. 112, 3248 (2000); 10.1063/1.480498
60. S. Wi, V. Frydman, and L. Frydman, J. Chem. Phys. 114, 8511 (2001); 10.1063/1.1357440
61. S. E. Ashbrook, J. McManus, M. J. Thrippleton, and S. Wimperis, Prog. Nucl. Magn. Reson. Spectrosc. 55, 160 (2009). 10.1016/j.pnmrs.2009.04.002
62. N. F. Ramsey, Phys. Rev. 91, 303 (1953). 10.1103/PhysRev.91.303
63. C. J. Jameson and H. S. Gutowsky, J. Chem. Phys. 51, 2790 (1969); 10.1063/1.1672415
64. D. Cremer and J. Gräfenstein, Phys. Chem. Chem. Phys. 9, 2791 (2007). 10.1039/b700737j
65. D. L. Bryce, R. E. Wasylishen, J. Autschbach, and T. Ziegler, J. Am. Chem. Soc. 124, 4894 (2002). 10.1021/ja012596b
66. G. Wu, S. Kroeker, R. E. Wasylishen, and R. G. Griffin, J. Magn. Reson. 124, 237 (1997). 10.1006/jmre.1996.1042
67. N. S. Barrow, J. R. Yates, S. A. Feller, D. Holland, S. E. Ashbrook, P. Hodgkinson, and S. P. Brown, Phys. Chem. Chem. Phys. 13, 5778 (2011). 10.1039/c0cp02343d
68. J. A. Pople, W. G. Schneider, and H. J. Bernstein, High-Resolution Nuclear Magnetic Resonance (McGraw-Hill, New York, 1959), pp. 110-119.
69. P. P. Man, Quadrupolar Interactions., in Encyclopedia of Magnetic Resonance, edited by, R. K. Harris, and, R. E. Wasylishen, (Wiley, Chichester, 2011).
70. F. A. Perras and D. L. Bryce, Angew. Chem., Int. Ed. 51, 4227 (2012); 10.1002/anie.201200728
71. F. A. Perras, C. M. Widdifield, and D. L. Bryce, Solid State Nucl. Magn. Reson. 45-46, 36 (2012). 10.1016/j.ssnmr.2012.05.002
72. D. W. Alderman, M. S. Solum, and D. M. Grant, J. Chem. Phys. 84, 3717 (1986). 10.1063/1.450211
73. P. Pyykkö, Mol. Phys. 106, 1965 (2008). 10.1080/00268970802018367
74. G. S. Harbison, A. Slokenbergs, and T. M. Barbara, J. Chem. Phys. 90, 5292 (1989). 10.1063/1.456433
75. R. B. Coapes, F. E. S. Souza, M. A. Fox, A. S. Batsanov, A. E. Goeta, D. S. Yufit, M. A. Leech, J. A. K. Howard, A. J. Scott, W. Clegg, and T. B. Marder, J. Chem. Soc. Dalton Trans. 2001, 1201. 10.1039/b010025k
76. H. J. Jakobsen, H. Bildoe, M. Brorson, Z. Gan, and I. Hung, J. Magn. Reson. 230, 98-110 (2013). 10.1016/j.jmr.2013.01.012
77. D. L. Bryce and R. E. Wasylishen, Acc. Chem. Res. 36, 327 (2003); 10.1021/ar020271+
78. D. L. Bryce and J. Autschbach, Can. J. Chem. 87, 927 (2009). 10.1139/V09-040
79. K. Eichele and R. E. Wasylishen, WSolids1: Solid-State NMR Spectrum Simulation Package v. 1.20.15, University of Tübingen, Tübingen, Germany, 2011.
80. C. J. Pickard and F. Mauri, Phys. Rev. B 63, 245101 (2001); 10.1103/PhysRevB.63.245101
81. M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard, P. J. Hasnip, S. J. Clark, and M. C. Payne, J. Phys.: Condens. Matter 14, 2717 (2002). 10.1088/0953-8984/14/11/301
82. J. Tao, J. P. Perdew, V. N. Staroverov, and G. E. Scuseria, Phys. Rev. Lett. 91, 146401 (2003). 10.1103/PhysRevLett.91.146401
83. E. van Lenthe and E. J. Baerends, J. Comput. Chem. 24, 1142 (2003). 10.1002/jcc.10255
84. A. Perera, Mol. Phys. 108, 3017 (2010). 10.1080/00268976.2010.512567
85. B. Thomas, S. Paasch, S. Steuernagel, and K. Eichele, Solid State Nucl. Magn. Reson. 20, 108 (2001); 10.1006/snmr.2001.0034
86. M. A. M. Forgeron, D. L. Bryce, R. E. Wasylishen, and R. Rösler, J. Phys. Chem. A 107, 726 (2003). 10.1021/jp022139x
87. D. L. Coursen and J. L. Hoard, J. Am. Chem. Soc. 74, 1742 (1952). 10.1021/ja01127a041
88. L. A. O'Dell and R. W. Schurko, Chem. Phys. Lett. 464, 97 (2008). 10.1016/j.cplett.2008.08.095
89. D. Massiot, I. Farnan, N. Gautier, D. Trumeau, A. Trokiner, and J. P. Coutures, Solid State Nucl. Magn. Reson. 4, 241 (1995). 10.1016/0926-2040(95) 00002-8
90. K. J. Ooms, K. W. Feindel, V. V. Terskikh, and R. E. Wasylishen, Inorg. Chem. 45, 8492 (2006); 10.1021/ic0608445
91. K. W. Feindel, K. J. Ooms, and R. E. Wasylishen, Phys. Chem. Chem. Phys. 9, 1226 (2007). 10.1039/b616821c
92. T. P. Das and E. L. Hahn, Nuclear quadrupole resonance spectroscopy., in Solid State Physics, edited by, F. Seitz, and, D. Turnbull, (Academic Press, New York, 1958), Suppl. 1.
93. P. S. Ireland and T. L. Brown, J. Magn. Reson. 20, 300 (1975). 10.1016/0022-2364(75)90253-X
94. G. Facey, D. Gusev, R. H. Morris, S. Macholl, and G. Buntkowsky, Phys. Chem. Chem. Phys. 2, 935 (2000). 10.1039/a908942j
95. S. Szymaski, J. Magn. Reson. 127, 199 (1997); 10.1006/jmre.1997.1203
96. P. Bernatowicz and S. Szymaski, J. Magn. Reson. 148, 455 (2001). 10.1006/jmre.2000.2270
97. A. Yokozeki and J. S. Muenter, J. Chem. Phys. 72, 3796 (1980). 10.1063/1.439594
98. I. J. F. Poplett, Dipolar structure in nuclear quadrupole resonance: A survey., in Advances in Nuclear Quadrupole Resonance, edited by, J. A. Smith, (Heyden and Son, London, 1980), Vol. 4.
99. T. Itoh and K. Kambe, J. Phys. Soc. Jpn. 12, 763 (1957). 10.1143/JPSJ.12.763
100. I. Hung, A. Wong, A. P. Howes, T. Anupõld, J. Past, A. Samoson, X. Mo, G. Wu, M. E. Smith, S. P. Brown, and R. Dupree, J. Magn. Reson. 188, 246 (2007). 10.1016/j.jmr.2007.07.009
101. M. Edén and L. Frydman, J. Chem. Phys. 114, 4116 (2001). 10.1063/1.1344886
102. M. M. Maricq and J. S. Waugh, J. Chem. Phys. 70, 3300 (1979); 10.1063/1.437915
103. A. Kubo and C. A. McDowell, J. Chem. Phys. 92, 7156 (1990); 10.1063/1.458255
104. G. Wu and R. E. Wasylishen, J. Chem. Phys. 98, 6138 (1993); 10.1063/1.464852
105. G. Wu and R. E. Wasylishen, J. Chem. Phys. 100, 4828 (1994). 10.1063/1.467203
106. Y. Wu, Z.-Y. Peng, Z. Olejniczak, B. Q. Sun, and A. Pines, J. Magn. Reson., Ser. A 102, 29 (1993). 10.1006/jmra.1993.1064
107. E. van Lenthe, E. J. Baerends, and J. G. Snijders, J. Chem. Phys. 99, 4597 (1993); 10.1063/1.466059
108. J. Autschbach, J. Chem. Phys. 129, 094105 (2008). 10.1063/1.2969100
109. C. F. Guerra, J. G. Snijders, G. te Velde, and E. J. Baerends, Theor. Chem. Acc. 99, 391 (1998); 10.1007/s002140050353
110. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. F. Guerra, S. J. A. van Gisbergen, J. G. Snijders, and T. Ziegler, J. Comput. Chem. 22, 931 (2001); 10.1002/jcc.1056
111. see http://www.scm.com for Amsterdam Density Functional Software ADF2009.01, SCM; Theoretical Chemistry, Vrije Universiteit: Amsterdam, the Netherlands, 2010.
112. J. Autschbach and B. Le Guennic, J. Chem. Educ. 84, 156 (2007). 10.1021/ed084p156
113. C. S. Kraihanzel and L. G. Herman, J. Organomet. Chem. 15, 397 (1968); 10.1016/S0022-328X(00)91318-4
114. K. M. Waltz, X. He, C. Muhoro, and J. F. Hartwig, J. Am. Chem. Soc. 117, 11357 (1995); 10.1021/ja00150a041
115. K. M. Waltz, C. N. Muhoro, and J. F. Hartwig, Organometallics 18, 3383 (1999). 10.1021/om990113v
116. A. Samoson and E. Lippmaa, J. Magn. Reson. 84, 410 (1989). 10.1016/0022-2364(89)90389-2
117. B. M. Fung, A. K. Khitrin, and K. Ermolaev, J. Magn. Reson. 142, 97 (2000). 10.1006/jmre.1999.1896
118. W. Clegg, M. R. J. Elsegood, F. J. Lawlor, N. C. Norman, N. L. Pickett, E. G. Robins, A. J. Scott, P. Nguyen, N. J. Taylor, and T. B. Marder, Inorg. Chem. 37, 5289 (1998); 10.1021/ic9804317
119. M. R. Churchill, K. N. Amoh, and H. J. Wasserman, Inorg. Chem. 20, 1609 (1981). 10.1021/ic50219a056
120. K. Jackowski, W. Makulski, A. Szyprowska, A. Antušek, M. Jaszuski, and J. Jusélius, J. Chem. Phys. 130, 044309 (2009). 10.1063/1.3065670
121. M. Gee, R. E. Wasylishen, and A. Laaksonen, J. Phys. Chem. A 103, 10805 (1999). 10.1021/jp9925841
122. See supplementary material at http://dx.doi.org/10.1063/1.4802192 E-JCPSA6-138-064316 for additional figures, detailed experimental descriptions, and information on the pseudopotentials used.