Combined NMR analysis of huge residual dipolar couplings and pseudocontact shifts in terbium(III)-phthalocyaninato single molecule magnets

Journal of the American Chemical Society

Volumn 135, Issue 38, 2013, Pages 14349-14358

  Damjanovic, Marko ^a   Katoh, Keiichi ^b,c   Yamashita, Masahiro ^b,c   Enders, Markus ^a  

^a UNIVERSITY OF HEIDELBERG   (Germany)

^b TOHOKU UNIVERSITY   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL SHIFT ANALYSIS; MAGNETIC SUSCEPTIBILITY TENSORS; NMR CHEMICAL SHIFTS; PARAMAGNETIC COMPLEXES; RESIDUAL DIPOLAR COUPLING (RDCS); RESIDUAL DIPOLAR COUPLINGS; SINGLE-MOLECULE MAGNET; STRONG MAGNETIC FIELDS;

ATOMS; CHEMICAL SHIFT; MAGNETIC FIELDS; MAGNETIC SUSCEPTIBILITY; MAGNETS; MOLECULES; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PARAMAGNETISM; SPECTROMETERS;

TENSORS;

CARBON; CARBON 13; HYDROGEN; METAL COMPLEX; PHTHALOCYANINE; TERBIUM; TRIS(OCTABUTOXYPHTHALOCYANINATO)DITERBIUM; UNCLASSIFIED DRUG;

ARTICLE; ATOM; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL ANALYSIS; COMPLEX FORMATION; CONTROLLED STUDY; COVALENT BOND; CROSS COUPLING REACTION; DENSITY FUNCTIONAL THEORY; GEOMETRY; MAGNET; MAGNETIC FIELD; MASS SPECTROMETER; MEASUREMENT; MOLECULE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTON NUCLEAR MAGNETIC RESONANCE; RESIDUAL DIPOLAR COUPLING; SINGLE MOLECULE MAGNET;

EID: 84884834728     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja4069485     Document Type: Article

References (109)

1. Caneschi, A.; Gatteschi, D.; Sessoli, R.; Barra, A.-L.; Brunel, L. C.; Guillot, M. J. Am. Chem. Soc. 1991, 113, 5873
2. Sessoli, R.; Tsai, H. L.; Schake, A. R.; Wang, S.; Vincent, J. B.; Folting, K.; Gatteschi, D.; Christou, G.; Hendrickson, D. N. J. Am. Chem. Soc. 1993, 115, 1804
3. Sessoli, R.; Gatteschi, D.; Caneschi, A.; Novak, M. A. Nature 1993, 365, 141
4. Gatteschi, D.; Sessoli, R.; Villain, J. Molecular Nanomagnets; Oxford University Press: New York, 2006, and references therein.
5. Milios, C. J.; Vinslava, A.; Wernsdorfer, W.; Moggach, S.; Parsons, S.; Perlepes, S. P.; Christou, G.; Brechin, E. K. J. Am. Chem. Soc. 2007, 129, 2754
6. Yoshihara, D.; Karasawa, S.; Koga, N. J. Am. Chem. Soc. 2008, 130, 10460
7. Rinehart, J. D.; Long, J. R. Chem. Sci. 2011, 2, 2078
8. Luzon, J.; Sessoli, R. Dalton Trans. 2012, 41, 13556
9. Ishikawa, N.; Sugita, M.; Ishikawa, T.; Koshihara, S.-Y.; Kaizu, Y. J. Am. Chem. Soc. 2003, 125, 8694
10. Ishikawa, N.; Sugita, M.; Ishikawa, T.; Koshihara, S.; Kaizu, Y. J. Phys. Chem. B 2004, 108, 11265
11. AlDamen, M. A.; Clemente-Juan, J. M.; Coronado, E.; Marti-Gastaldo, C.; Gaita-Arino, A. J. Am. Chem. Soc. 2008, 130, 8874
12. AlDamen, M. A.; Cardona-Serra, S.; Clemente-Juan, J. M.; Coronado, E.; Gaita-Arino, A.; Marti-Gastaldo, C.; Luis, F.; Montero, O. Inorg. Chem. 2009, 48, 3467
13. Freedman, D. E.; Harman, W. H.; Harris, T. D.; Long, G. J.; Chang, C. J.; Long, J. R. J. Am. Chem. Soc. 2010, 132, 1224
14. Zadrozny, J. M.; Xiao, D. J.; Atanasov, M.; Long, G. J.; Grandjean, F.; Neese, F.; Long, J. R. Nat. Chem. 2013, 5, 577
15. McInnes, E. J. L. Struct. Bonding (Berlin) 2006, 122, 69
16. Arnold, D. P.; Jiang, J. J. Phys. Chem. A 2001, 105, 7525
17. Ishikawa, N.; Iino, T.; Kaizu, Y. J. Phys. Chem. A 2002, 106, 9543
18. Ishikawa, N.; Iino, T.; Kaizu, Y. J. Am. Chem. Soc. 2002, 124, 11440
19. Ishikawa, N.; Sugita, M.; Tanaka, N.; Iino, T.; Kaizu, Y. Inorg. Chem. 2002, 42, 2440
20. Ishikawa, N. J. Phys. Chem. A 2003, 107, 5831
21. Ishikawa, N.; Iino, T.; Kaizu, Y. J. Phys. Chem. A 2003, 107, 7879
22. Martynov, A. G.; Gorbunova, Y. G. Polyhedron 2010, 29, 391
23. Birin, K. P.; Gorbunova, Y. G.; Tsivadze, A. Yu. Magn. Reson. Chem. 2010, 48, 505
24. Martynov, A. G.; Gorbunova, Y. G.; Tsivadze, A. Yu. Dalton Trans. 2011, 40, 7165
25. Birin, K. P.; Gorbunova, Y. G.; Tsivadze, A. Yu. J. Porphyrins Phthalocyanines 2011, 15, 667
26. Evans, D. F. J. Chem. Soc. 1959, 2003
27. Grant, D. H. J. Chem. Educ. 1995, 72, 39
28. Relaxation of Zeeman terms, see Bertini, I.; Luchinat, C. In Physical Methods for Chemists, 2 nd ed.; Drago, R. S., Ed.; Saunders College Publishing: Fort Worth, TX, 1992; Chapter 12, p 500.
29. Bertini, I.; Luchinat, C.; Parigi, G. Prog. Nucl. Magn. Reson. Spectrosc. 2002, 40, 249
30. Kruck, M.; Wadepohl, H.; Enders, M.; Gade, L. H. Chem.-Eur. J. 2013, 19, 1521
31. Katoh, K.; Kajiwara, T.; Nakano, M.; Nakazawa, Y.; Wernsdorfer, W.; Ishikawa, N.; Breedlove, B. K.; Yamashita, M. Chem.-Eur. J. 2011, 17, 117
32. Katoh, K.; Horii, Y.; Yasuda, N.; Wernsdorfer, W.; Toriumi, K.; Breedlove, B. K.; Yamashita Dalton Trans. 2012, 41, 13582
33. Bertini, I.; Luchinat, C. Coord. Chem. Rev. 1996, 150, 1
34. Köhler, F. H. In Magnetism: Molecules to Materials; Miller, J. S.; Drillon, M., Eds.; Wiley-VCH, Weinheim, Germany, 2001; pp 379-430.
35. Bertini, I.; Luchinat, C.; Parigi, G.; Pierattelli, R. ChemBioChem 2005, 6, 1536
36. Rastrelli, F.; Bagno, A. Chem.-Eur. J. 2009, 15, 7990
37. Kaupp, M.; Köhler, F. H. Coord. Chem. Rev. 2009, 253, 2376
38. Bertini, I.; Luchinat, C.; Parigi, G. Solution NMR of Paramagnetic Molecules-Applications to Metallobiomolecules and Models; Elsevier: Amsterdam, 2001.
39. Jesson, J. P. The Paramagnetic Shift. In NMR of Paramagnetic Molecules-Principles and Applications La Mar, G. N.; Horrocks, W.; Holm, R. H., Jr., Eds.; Academic Press: New York, London, 1973.
40. Mao, J.; Zhang, Y.; Oldfield, E. J. Am. Chem. Soc. 2002, 124, 13911
41. Fernandez, P.; Pritzkow, H.; Carbo, J. J.; Hofmann, P.; Enders, M. Organometallics 2007, 26, 4402
42. Knorr, R.; Hauer, H.; Weiss, A.; Polzer, H.; Ruf, F.; Löw, P.; Dvortsák, P.; Böhrer, P. Inorg. Chem. 2007, 46, 8379
43. Roquette, P.; Maronna, A.; Reinmuth, M.; Kaifer, E.; Enders, M.; Himmel, H.-J. Inorg. Chem. 2011, 50, 1942
44. Kruck, M.; Sauer, D. C.; Enders, M.; Wadepohl, H.; Gade, L. H. Dalton Trans. 2011, 40, 10406
45. Rastrelli, F.; Bagno, A. Magn. Reson. Chem. 2010, 48, 132
46. Pennanen, T. O.; Vaara, J. Phys. Rev. Lett. 2008, 100 133002
47. Liimatainen, H.; Pennanen, T. O.; Vaara, J. Can. J. Chem. 2009, 87, 954
48. Hrobárik, P.; Reviakine, R.; Arbuznikov, A. V.; Malkina, O. L.; Malkin, V. G.; Köhler, F. H.; Kaupp, M. J. Chem. Phys. 2007, 126 024107
49. Shirazi, A.; Goff, H. M. Inorg. Chem. 1982, 21, 3420
50. Bertini, I.; Ciurli, S.; Dikiy, A.; Gasanov, R.; Luchinat, C.; Martini, G.; Safarov, N. J. Am. Chem. Soc. 1999, 121, 2037
51. Reilley, C. N.; Wood, B. W.; Desreux, J. E. Anal. Chem. 1975, 47, 2110
52. Reiley, C. N.; Good, B. W.; Allendörfer, R. D. Anal. Chem. 1976, 48, 1446
53. Reuben, J. J. Magn. Reson. 1982, 50, 233
54. Reuben, J.; Elgavish, G. A. J. Magn. Reson. 1980, 39, 421
55. Shelling, J. G.; Bjorson, M. E.; Hodges, R. S.; Taneja, A. K.; Sykes, B. D. J. Magn. Reson. 1984, 57, 99
56. Horrocks, W. D., Jr. Inorg. Chem. 1970, 9, 690
57. Dobson, C. M.; Williams, R. J. P.; Xavier, A. V. J. Chem. Soc., Dalton Trans. 1973, 2662
58. Buchler, J. W.; Kihn-Botulinski, M.; Löffler, J.; Wicholas, M. Inorg. Chem. 1989, 28, 3770
59. Ouali, N.; Rivera, J.-P.; Morgantini, P.-Y.; Weber, J.; Piguet, C. Dalton Trans. 2003, 1251
60. Rigault, S.; Piguet, C.; Bernardinelli, G.; Hopfgartner, G. J. Chem. Soc., Dalton Trans. 2000, 4587
61. Elhabiri, M.; Scopelliti, R.; Bünzli, J.-C. G.; Piguet, C. J. Am. Chem. Soc. 1999, 121, 10747
62. Bleaney, B. J. Magn. Reson. 1972, 8, 91
63. Kemple, M. D.; Ray, B. D.; Lipkowitz, K. B.; Prendergast, F. G.; Rao, B. D. N. J. Am. Chem. Soc. 1988, 110, 8275
64. Morrill, T. C. In Lanthanide Shift Reagents in Stereochemical Analysis; Morrill, T. C., Ed.; VCH: New York, 1986.
65. Golding, R. M.; Halton, M. P. Aust. J. Chem. 1972, 25, 2577
66. Weidong, H.; Wang, L. Annu. Rep. NMR Spectrosc. 2006, 58, 231
67. Blackledge, M. Prog. Nucl. Magn. Reson. Spectrosc. 2005, 46, 23
68. Lipsitz, R. S.; Tjandra, N. Annu. Rev. Biophys. Biomol. Struct. 2004, 33, 387
69. Brunner, E. Concepts Magn. Reson. 2001, 13, 238
70. Prestegard, J. H.; Al-Hashimi, H. M.l; Tolman, J. R. Q. Rev. Biophys. 2000, 33, 371
71. Prestegard, J. H.; Bougault, C. M.; Kishore, A. I. Chem. Rev. 2004, 104, 3519
72. Thiele, C. M. Eur. J. Org. Chem. 2008, 5673
73. Bax, A.; Kontaxis, G.; Tjandra, N. Methods Enzymol. 2001, 339, 127
74. Lohman, J.; MacLean, C. Chem. Phys. 1978, 35, 269
75. Lohman, J.; MacLean, C. Chem. Phys. 1979, 43, 144
76. Oldfield, E.; Rothgeb, T. M. J. Am. Chem. Soc. 1980, 102, 3635
77. Gayathri, C.; Bothner-By, A. A.; Van Zijl, P. C. M.; MacLean, C. Chem. Phys. Lett. 1982, 87, 192
78. Bastiaan, E. W.; MacLean, C.; Van Zijl, P. C. M.; Bothner-By, A. A. Annu. Rep. NMR. Spectrosc. 1987, 19, 35
79. Tolman, J. R.; Flanagan, J. M.; Kennedy, M. A.; Prestegard, J. H. Proc. Natl. Acad. Sci. U.S.A. 1995, 92, 9279
80. Domaille, P. J. J. Am. Chem. Soc. 1980, 102, 5392
81. Domaille, P. J.; Harlow, R. L.; Ittel, S. D.; Peet, W. G. Inorg. Chem. 1983, 22, 3944
82. Van Zijl, P. C. M.; Ruessink, B. H.; Bulthuis, J.; MacLean, C. Acc. Chem. Res. 1984, 17, 172
83. Strauss, S. H.; Long, K. M.; Magerstadt, M.; Gansow, O. A. Inorg. Chem. 1987, 26, 1185
84. Facchine, K. L.; Staley, S. W.; Van Zijl, P. C. M.; Mishra, P. K.; Bothner-By, A. A. J. Am. Chem. Soc. 1988, 110, 4900
85. Banci, L.; Bertini, I.; Huber, J. G.; Luchinat, C.; Rosato, A. J. Am. Chem. Soc. 1998, 120, 12903
86. Déméné, H.; Tsan, P.; Gans, P.; Marion, D. J. Phys. Chem. B 2000, 104, 2259
87. Simon, B.; Sattler, M. Angew. Chem. 2002, 114, 453
88. 13C-NMR- Spektroskopie; Georg Thieme Verlag: Stuttgart, New York, 1984.
89. Pople, J. A.; Bothner-By, A. A. J. Chem. Phys. 1965, 42, 1339
90. Bernstein, H. J.; Sheppard, N. J. Chem. Phys. 1962, 37, 3012
91. Anet, F. A. L. J. Am. Chem. Soc. 1962, 84, 3767
92. Barfield, M.; Grant, D. M. J. Am. Chem. Soc. 1961, 83, 4726
93. Barfield, M.; Grant, D. M. J. Chem. Phys. 1962, 36, 2054
94. Barfield, M.; Grant, D. M. J. Am. Chem. Soc. 1963, 85, 1899
95. Gossard, A. C.; Portis, A. M. Phys. Rev. Lett. 1959, 3, 164
96. Freeman, A. J.; Watson, R. E. Phys. Rev. Lett. 1961, 6, 343
97. Suhl, H. Phys. Rev. 1958, 109, 606
98. Nakamura, T. Prog. Theor. Phys. 1958, 20, 542
99. de Gennes, P. G.; Pincus, P. A.; Hartmann-Boutron, F.; Winter, J. M. Phys. Rev. 1963, 129, 1105
100. Buishvili, L. L.; Giorgadze, N. P.; Davituliani, A. A. Sov. Phys.-JETP 1975, 41, 1063
101. Goldman, M. J. Magn. Reson. 1984, 60, 437
102. Tjandra, N.; Grzesiek, S.; Bax, A. J. Am. Chem. Soc. 1996, 118, 6264
103. Bertini, I.; Luchinat, C.; Tarchi, D. Chem. Phys. Lett. 1993, 203, 445
104. Ghose, R.; Prestegard, J. H. J. Magn. Reson. 1997, 128, 138
105. Takahashi, K.; Shimoda, J.; Itoh, M.; Fuchita, Y.; Okawa, H. Chem. Lett. 1998, 27, 173
106. Data from Cambridge Structural Database, see Allen, F. H.; Kennard, O.; Watson, D. G.; Brammer, L.; Orpen, A. G.; Taylor, R. J. Chem. Soc., Perkin Trans. II 1987, 1
107. Tolman, J. R.; Flanagan, J. M.; Kennedy, M. A.; Prestegard, J. H. Nat. Struct. Biol. 1997, 4, 292
108. Lipari, G.; Szabo, A. J. Am. Chem. Soc. 1982, 104, 4546
109. Lipari, G.; Szabo, A. J. Am. Chem. Soc. 1982, 104, 4559