Theoretical study of homonuclear J coupling between quadrupolar spins: Single-crystal, DOR, and J-resolved NMR

Journal of Magnetic Resonance

Volumn 242, Issue , 2014, Pages 23-32

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

^a UNIVERSITY OF OTTAWA   (Canada)

Author keywords

DOR; J coupling; J resolved; Magnetic equivalence; Numerical simulations; Quadrupolar nuclei

Indexed keywords

DOR; J COUPLING; J-RESOLVED; MAGNETIC EQUIVALENCE; QUADRUPOLAR NUCLEUS;

CHEMICAL SHIFT; COMPUTER SIMULATION; EXPERIMENTS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

NUMERICAL MODELS;

EID: 84897733968     PISSN: 10907807     EISSN: 10960856     Source Type: Journal    
DOI: 10.1016/j.jmr.2014.01.015     Document Type: Article

References (74)

1. E.L. Hahn Spin echoes Phys. Rev. 80 1950 580 594
2. A. Lesage Indirect Coupling and Connectivity, eMagRes 2007 John Wiley & Sons Chichester
3. M. Karplus Contact electron-spin coupling of nuclear magnetic moments J. Chem. Phys. 30 1959 11 15
4. M. Karplus Vicinal proton coupling in nuclear magnetic resonance J. Am. Chem. Soc. 85 1963 2870 2871
5. S. Sternhell Correlation of interproton spin-spin coupling constants with structure Q. Rev. 23 1969 236 270
6. H. Kessler, M. Gehrke, and C. Griesinger Angew. Chem. Int. Ed. 27 1988 490 536
7. N.F. Ramsey Electron coupled interactions between nuclear spins in molecules Phys. Rev. 91 1953 303 307
8. R.E. Wasylishen Indirect Nuclear Spin-Spin Coupling Tensors, eMagRes 2007 John Wiley & Sons Chichester
9. n: experiment and theory Ber. Bunsenges. Phys. Chem. 102 1998 422 428
10. NN couplings J. Am. Chem. Soc. 120 1998 8293 8297
11. S.P. Brown, M. Pérez-Torralba, D. Sanz, R.M. Claramunt, and L. Emsley Determining hydrogen-bond strengths in the solid state by NMR: the quantitative measurement of homonuclear J couplings Chem. Commun. 2002 1852 1853
12. M.J. Plevin, D.L. Bryce, and J. Boisbouvier Direct detection of CH/π interactions in proteins Nature Chem. 2 2010 466 471
13. M.P. Ledbetter, G. Saielli, A. Bagno, N. Tran, and M.V. Romalis Proc. Natl. Acad. Sci. U.S.A. 109 2012 12393 12397
14. W.G. Proctor, and F.C. Yu On the nuclear magnetic moments of several stable isotopes Phys. Rev. 81 1951 20 30
15. D. Massiot, F. Fayon, M. Deschamps, S. Cadars, P. Florian, V. Montouillout, N. Pellerin, J. Hiet, A. Rakhmatullin, and C. Bessada Detection and use of small J couplings in solid state NMR experiments C. R. Chimie 13 2010 117 129
16. C.A. Fyfe, K.C. Wong-Moon, Y. Huang, and H. Grondey INEPT Experiments in Solid-State NMR J. Am. Chem. Soc. 117 1995 10397 10398
17. 4-14 Solid State Nucl. Magn. Reson. 9 1997 97 106
18. J.W. Wiench, and M. Pruski Probing through bond connectivities with MQMAS NMR Solid State Nucl. Magn. Reson. 26 2004 51 55
19. S. Cavadini, S. Antonijevic, A. Lupulescu, and G. Bodenhausen Indirect detection of nitrogen-14 in solids via protons by nuclear magnetic resonance spectroscopy J. Magn. Reson. 182 2006 168 172
20. M. Deschamps, F. Fayon, V. Montouillout, and D. Massiot Through-bond homonuclear correlation experiments in solid-state NMR applied to quadrupolar nuclei in Al-O-P-O-Al chains Chem. Commun. 2006 1924 1925
21. 27Al networks J. Magn. Reson. 184 2007 15 19
22. Q. Wang, J. Trébosc, Y. Li, J. Xu, B. Hu, N. Feng, Q. Chen, O. Lafon, J.-P. Amoureux, and F. Deng Signal enhancement of J-HMQC experiments in solid-state NMR involving half-integer quadrupolar nuclei Chem. Commun. 49 2013 6653 6655
23. D. Iuga, C. Morais, Z. Gan, D.R. Neuville, L. Cormier, and D. Massiot NMR heteronuclear correlation between quadrupolar nuclei in solids J. Am. Chem. Soc. 127 2005 11540 11541
24. S.K. Lee, M. Deschamps, J. Hiet, D. Massiot, and S.Y. Park Connectivity and proximity between quadrupolar nuclides in oxide glasses: insights from through-bond and through-space correlations in solid-state NMR J. Phys. Chem. B 113 2009 5162 5167
25. D. Massiot, F. Fayon, B. Alonso, J. Trebosc, and J.-P. Amoureux Chemical bonding differences evidenced from J-coupling in solid-state NMR experiments involving quadrupolar nuclei J. Magn. Reson. 164 2003 160 164
26. J.-P. Amoureux, J. Trebosc, J.W. Wiench, D. Massiot, and M. Pruski Measurement of J-couplings between spin-1/2 and quadrupolar nuclei by frequency selective solid-state NMR Solid State Nucl. Magn. Reson. 27 2005 228 232
27. M. Alei Jr. Chlorine-oxygen nuclear spin-spin splitting in ClO 4 - ion in aqueous solution J. Chem. Phys. 43 1965 2904 2906
28. M. Broze, and Z. Luz Oxygen-17 spin-spin coupling with manganese-55 and carbon-13 J. Phys. Chem. 73 1969 1600 1602
29. R.R. Vold, and R.L. Vold Nuclear relaxation and spin-spin coupling in aqueous sodium molybdate J. Chem. Phys. 61 1974 4360 4361
30. 17O and other quadrupolar nuclei in oxyanions Z. Naturforsch A 31 1976 1046 1050
31. 99Tc resonance Inorganica Chimica Acta 56 1981 L41 L42
32. B. Alonso, and C. Sanchez Structural investigation of polydimethylsiloxane-vanadate hybrid materials J. Mater. Chem. 10 2000 377 386
33. 17O VT MAS NMR: Temperature and self-decoupling effects J. Magn. Reson. 230 2013 98 110
34. F.A. Perras, and D.L. Bryce Residual dipolar coupling between quadrupolar nuclei under magic-angle spinning and double-rotation conditions J. Magn. Reson. 213 2011 82 89
35. F.A. Perras, and D.L. Bryce Measuring dipolar and J coupling between quadrupolar nuclei using double-rotation NMR J. Chem. Phys. 138 2013 174202
36. S. Wi, and L. Frydman Residual dipolar couplings between quadrupolar nuclei in high resolution solid state NMR: description and observations in the high-field limit J. Chem. Phys. 112 2000 3248 3261
37. S. Wi, V. Frydman, and L. Frydman Residual dipolar couplings between quadrupolar nuclei in solid state nuclear magnetic resonance at arbitrary fields J. Chem. Phys. 114 2001 8511 8519
38. A. Samoson, E. Lippmaa, and A. Pines High-resolution solid-state N.M.R. Averaging of second-order effects by means of a double-rotor Mol. Phys. 65 1988 1013 1018
39. W.P. Aue, J. Karhan, and R.R. Ernst Homonuclear broad band decoupling and two-dimensional J-resolved NMR spectroscopy J. Chem. Phys. 64 1976 4226 4227
40. L. Duma, W.C. Lai, M. Carravetta, L. Emsley, S.P. Brown, and M.H. Levitt Principles of spin-echo modulation by J-couplings in magic-angle-spinning solid-state NMR ChemPhysChem 5 2004 815 833
41. F.A. Perras, and D.L. Bryce Symmetry-amplified J splittings for quadrupolar spin pairs: a solid-state NMR probe of homoatomic covalent bonds J. Am. Chem. Soc. 135 2013 12596 12599
42. 10 J. Chem. Phys. 57 1972 813 821
43. 59Co COSY and DQFCOSY NMR experiments Inorg. Chem. 45 2006 3378 3383
44. K.-S. Lee, A.R. Zhugralin, and A.H. Hoveyda Efficient C-B bond formation promoted by N-heterocyclic carbenes: Synthesis of tertiary and quaternary B-substituted carbons through metal-free catalytic boron conjugate additions to cyclic and acyclic α, β-unsaturated carbonyls J. Am. Chem. Soc. 131 2009 7253 7255
45. M. Gao, S.B. Thorpe, C. Kleeberg, C. Slebodnick, T.B. Marder, and W.L. Santos Structure and reactivity of a preactivated sp2-sp3 diboron reagent: catalytic regioselective boration of α, β-unsaturated conjugated compounds J. Org. Chem. 76 2011 3997 4007
46. BB coupling constants for lithium diborate Phys. Chem. Chem. Phys. 13 2011 5778 5789
47. M. Leskes, N.E. Drewett, L.J. Hardwick, P.G. Bruce, G.R. Goward, and C.P. Grey Direct detection of discharge products in lithium-oxygen batteries by solid-state NMR spectroscopy Angew. Chem. Int. Ed. 51 2012 8560 8563
48. 17O connectivities and proximities by solid-state NMR spectroscopy J. Am. Chem. Soc. 131 2009 1820 1834
49. 17O NMR spectroscopy of large protein-ligand complexes Angew. Chem. Int. Ed. 49 2010 8399 8402
50. J.S. Waugh Selective Averaging 1976 Academic Press New York pp. 18
51. G. Wu, and R.E. Wasylishen J-recoupling patterns arising from two chemically equivalent nuclear spins in magic-angle spinning spectra of solids J. Chem. Phys. 98 1993 6138 6149
52. G. Wu, and R.E. Wasylishen Direct determination of J coupling between two crystallographically equivalent spins from two-dimensional J-resolved nuclear magnetic resonance spectra under variable-angle-spinning conditions J. Chem. Phys. 100 1994 5546 5549
53. 3 Magn. Reson. Chem. 33 1995 734 738
54. M. Bak, J.T. Rasmussen, and N.C. Nielsen SIMPSON: a general simulation program for solid-state NMR spectroscopy J. Magn. Reson. 147 2000 296 330
55. S.K. Zaremba Good lattice points, discrepancy, and numerical integration Ann. Mat. Pura Appl. 73 1966 293 317
56. H. Conroy Molecular Schrödinger equations VIII. A new method for the evaluation of the multidimensional integrals J. Chem. Phys. 47 1967 5307 5318
57. V.B. Cheng, H.H. Suzukawa Jr., and M. Wolfsberg Investigations of a non-random numerical method for multidimensional integration J. Chem. Phys. 59 1973 3992 3999
58. A. Bax, R. Freeman, and T.A. Frenkiel An NMR technique for tracing out the carbon skeleton of an organic molecule J. Am. Chem. Soc. 103 1981 2102 2104
59. A. Lesage, M. Bardet, and L. Emsley Through-bond carbon-carbon connectivities in disordered solids by NMR J. Am. Chem. Soc. 121 1999 10987 10993
60. 13C J-couplings in the Rhodopsin chromophore by double-quantum solid-state NMR spectroscopy J. Am. Chem. Soc. 128 2006 3878 3879
61. C. Martineau, F. Fayon, C. Legein, J.-Y. Buzaré, G. Silly, and D. Massiot Accurate heteronuclear J-coupling measurements in dilute spin systems using the multiple-quantum filtered J-resolved experiment Chem. Commun. 2007 2720 2722
62. S. Cadars, A. Lesage, M. Trierweiler, L. Heux, and L. Emsley NMR measurements of scalar-coupling distributions in disordered solids Phys. Chem. Chem. Phys. 9 2007 92 103
63. 31P MAS refocused INADEQUATE spin-echo (REINE) NMR spectroscopy: revealing J coupling and chemical shift two-dimensional correlations in disordered solids J. Am. Chem. Soc. 131 2009 11861 11874
64. M. Bak, and N.C. Nielsen REPULSION, a novel approach to efficient powder averaging in solid-state NMR J. Magn. Reson. 125 1997 132 139
65. M.H. Levitt Spin Dynamics 2009 John Wiley & Sons Ltd. Chichester pp. 358
66. G.E. Pake Nuclear resonance absorption in hydrated crystals: fine structure of the proton line J. Chem. Phys. 16 1948 327 336
67. 1 limit: singlet nuclear spin states in low magnetic fields Phys. Rev. Lett. 92 2004 153003
68. S.E. Ashbrook, J. McManus, M.J. Thrippleton, and S. Wimperis Second-order cross-term interactions in high-resolution MAS NMR of quadrupolar nuclei Prog. Nucl. Magn. Reson. Spectrosc. 55 2009 160 181
69. E.L. Hahn, and D.E. Maxwell Spin echo measurements of nuclear spin coupling in molecules Phys. Rev. 88 1952 1070 1084
70. 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 Determination of NMR interaction parameters from double rotation NMR J. Magn. Reson. 188 2007 246 259
71. 11B NMR and density functional theory Phys. Chem. Chem. Phys. 15 2013 8208 8221
72. R.K. Harris, and A.C. Olivieri Quadrupolar effects transferred to spin-1/2 magic-angle spinning spectra of solids Prog. Nucl. Magn. Reson. Spectrosc. 24 1992 435 456
73. J. McManus, R. Kemp-Harper, and S. Wimperis Second-order quadrupolar-dipolar broadening in two-dimensional multiple-quantum MAS NMR Chem. Phys. Lett. 311 1999 292 298
74. G. Wu, and K. Yamada Residual dipolar couplings in MAS and MQMAS NMR spectra of quadrupolar nuclei Chem. Phys. Lett. 313 1999 519 524