Quantitative structural constraints for organic powders at natural isotopic abundance using dynamic nuclear polarization solid-state NMR spectroscopy

Angewandte Chemie - International Edition

Volumn 54, Issue 20, 2015, Pages 6028-6031

  Mollica, Giulia ^a   Dekhil, Myriam ^a   Ziarelli, Fabio ^b   Thureau, Pierre ^a   Viel, Stéphane ^a  

^a AIX MARSEILLE UNIV   (France)

^b Aix Marseille University   (France)

Author keywords

natural isotopic abundance; solid state NMR spectroscopy; spin spin coupling; structure elucidation

Indexed keywords

COMPUTATION THEORY; DENSITY FUNCTIONAL THEORY; ISOTOPES; LIGHT POLARIZATION; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; POLARIZATION; POWDERS; QUANTUM THEORY; SPIN POLARIZATION; X RAY DIFFRACTION; X RAY POWDER DIFFRACTION;

CRYSTAL STRUCTURE PREDICTION; DYNAMIC NUCLEAR POLARIZATION; ISOTOPIC ABUNDANCES; POWDER X RAY DIFFRACTION; SOLID-STATE NMR SPECTROSCOPY; SPIN-SPIN COUPLINGS; STRUCTURE ELUCIDATION; THREE-DIMENSIONAL STRUCTURE;

CRYSTAL STRUCTURE;

EID: 84928901971     PISSN: 14337851     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.201501172     Document Type: Article

References (29)

1. M. Baias, C. M. Widdifield, J. N. Dumez, H. P. G. Thompson, T. G. Cooper, E. Salager, S. Bassil, R. S. Stein, A. Lesage, G. M. Day, L. Emsley, Phys. Chem. Chem. Phys. 2013, 15, 8069-8080
2. M. Baias, J.-N. Dumez, P. H. Svensson, S. Schantz, G. M. Day, L. Emsley, J. Am. Chem. Soc. 2013, 135, 17501-17507.
3. S. L. Price, Acc. Chem. Res. 2009, 42, 117-126.
4. D. Neuhaus, M. Williamson, The Nuclear Overhauser Effect in Structural and Conformational Analysis, 2nd ed., Wiley, Chichester, 2000.
5. J. Emsley, in Encyclopedia of Nuclear Magnetic Resonance, Vol. 4 (Eds.:, D. M. Grant, R. K. Harris,), Wiley, Chichester, 1996
6. N. Tjandra, A. Bax, Science 1997, 278, 1111-1114
7. C. M. Thiele, A. Marx, R. Berger, J. Fischer, M. Biel, A. Giannis, Angew. Chem. Int. Ed. 2006, 45, 4455-4460
8. Angew. Chem. 2006, 118, 4566-4571
9. G. Kummerlöwe, B. Crone, M. Kretschmer, S. F. Kirsch, B. Luy, Angew. Chem. Int. Ed. 2011, 50, 2643-2645
10. Angew. Chem. 2011, 123, 2693-2696.
11. D. H. Brouwer, S. Cadars, J. Eckert, Z. Liu, O. Terasaki, B. F. Chmelka, J. Am. Chem. Soc. 2013, 135, 5641-5655.
12. V. Ladizhansky, Solid State Nucl. Magn. Reson. 2009, 36, 119-128
13. G. De Paëpe, Annu. Rev. Phys. Chem. 2012, 63, 661-684
14. K. Saalwächter, ChemPhysChem 2013, 14, 3000-3014.
15. A. J. Rossini, A. Zagdoun, F. Hegner, M. Schwarzwalder, D. Gajan, C. Coperet, A. Lesage, L. Emsley, J. Am. Chem. Soc. 2012, 134, 16899-16908
16. H. Takahashi, D. Lee, L. Dubois, M. Bardet, S. Hediger, G. De Paëpe, Angew. Chem. Int. Ed. 2012, 51, 11766-11769
17. Angew. Chem. 2012, 124, 11936-11939
18. A. J. Rossini, C. M. Widdifield, A. Zagdoun, M. Lelli, M. Schwarzwälder, C. Copéret, A. Lesage, L. Emsley, J. Am. Chem. Soc. 2014, 136, 2324-2334.
19. Q. Z. Ni, E. Daviso, T. V. Can, E. Markhasin, S. K. Jawla, T. M. Swager, R. J. Temkin, J. Herzfeld, R. G. Griffin, Acc. Chem. Res. 2013, 46, 1933-1941
20. A. J. Rossini, A. Zagdoun, M. Lelli, A. Lesage, C. Copéret, L. Emsley, Acc. Chem. Res. 2013, 46, 1942-1951.
21. D. Lee, G. Monin, D. N. Tuan, I. Z. Lopez, M. Bardet, V. Mareau, L. Gonon, G. De Paëpe, J. Am. Chem. Soc. 2014, 136, 13781-13788.
22. Y. Ebisuzaki, P. D. Boyle, J. A. Smith, Acta. Crystallogr. Sect. C 1997, 53, 777-779
23. K. Fucke, G. J. McIntyre, C. Wilkinson, M. Henry, J. A. K. Howard, J. W. Steed, Cryst. Growth Des. 2012, 12, 1395-1401
24. E. D. L. Smith, R. B. Hammond, M. J. Jones, K. J. Roberts, J. B. O. Mitchell, S. L. Price, R. K. Harris, D. C. Apperley, J. C. Cherryman, R. Docherty, J. Phys. Chem. B 2001, 105, 5818-5826
25. S. Zhang, A. Fischer, Acta. Crystallogr. Sect. E 2011, 67, O 3357.
26. A. Zagdoun, G. Casano, O. Ouari, M. Schwarzwälder, A. J. Rossini, F. Aussenac, M. Yulikov, G. Jeschke, C. Copéret, A. Lesage, P. Tordo, L. Emsley, J. Am. Chem. Soc. 2013, 135, 12790-12797.
27. T. Kobayashi, O. Lafon, A. S. L. Thankamony, I. I. Slowing, K. Kandel, D. Carnevale, V. Vitzthum, H. Vezin, J. P. Amoureux, G. Bodenhausen, M. Pruski, Phys. Chem. Chem. Phys. 2013, 15, 5553-5562.
28. D. H. Brouwer, P. E. Kristiansen, C. A. Fyfe, M. H. Levitt, J. Am. Chem. Soc. 2005, 127, 542-543.
29. CCDC-878133 (BAPLOT06), 862238 (BAPLOT04), 858440 (BAPLOT02), and 878134 (THEOPH02) contain the supplementary crystallographic data for this paper. These data can be obtained free of charge from The Cambridge Crystallographic Data Centre via www.ccdc.cam.ac.uk/data-request/cif.