Elucidation of structure and dynamics in solid octafluoronaphthalene from combined NMR, diffraction, and molecular dynamics studies

Journal of the American Chemical Society

Volumn 132, Issue 14, 2010, Pages 5179-5185

  Ilott, Andrew J ^a   Palucha, Sebastian ^a   Batsanov, Andrei S ^a   Wilson, Mark R ^a   Hodgkinson, Paul ^a  

^a DURHAM UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULES; ROTATION; TEMPERATURE; X RAY DIFFRACTION;

ACTIVATION BARRIERS; ATOMISTIC MOLECULAR DYNAMICS; CLASSICAL MOLECULAR DYNAMICS; CORRELATION TIME; MEASUREMENTS OF; MOLECULAR DYNAMICS SIMULATIONS; STRUCTURE AND DYNAMICS; X-RAY DIFFRACTION STUDIES;

MOLECULAR DYNAMICS;

NAPHTHALENE DERIVATIVE; OCTAFLUORONAPHTHENE; UNCLASSIFIED DRUG;

ARTICLE; CRYSTAL STRUCTURE; DEVICE; DIFFRACTOMETER; FLUORINE NUCLEAR MAGNETIC RESONANCE; MEASUREMENT; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; SOLID STATE; SPECTROMETER; TEMPERATURE; X RAY DIFFRACTION;

EID: 77950819844     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja910526z     Document Type: Article

References (40)

1. Mehring, M., Griffin, R. G., and Waugh, J. S. J. Chem. Phys. 1971, 55, 746
2. Harris, R. K., Jackson, P., and Nesbitt, G. J. J. Magn. Reson. 1989, 85, 294-302
3. Robbins, A. J., Ng, W. T. K., Jochym, D., Keal, T. W., Clark, S. J., Tozer, D. J., and Hodgkinson, P. Phys. Chem. Chem. Phys. 2007, 9, 2389-96
4. Del Pra, A. Acta Crystallogr. B 1972, 29, 3433-9
5. Akhmed, N. A. Zh. Strukt. Khim. 1973, 14, 573-574
6. Pawley, G. S. and Dietrich, O. W. J. Phys. C 1975, 8, 2549-2558
7. Collings, J. C., Roscoe, K. P., Thomas, R. L., Batsanov, A. S., Stimson, L. M., Howard, J. A. K., and Marder, T. B. New J. Chem. 2001, 25, 1410-1417
8. Bagryanskaya, I. Y., Gatilov, Y. V., Lork, E., Mews, R., Shakirov, M. M., Watson, P. G., and Zibarev, A. V. J. Fluor. Chem. 2002, 116, 149-156
9. Mackenzie, G. A., Arthur, J. W., and Pawley, G. S. J. Phys. C 1977, 10, 1133-1149
10. While the present work was in progress, the disorder in I-OFN was interpreted (Cozzi, 2007) in good agreement with our own results.
11. Abragam, A. Principles of Nuclear Magnetism; Oxford University Press: New York, 1961.
12. Tycko, R. How does NMR probe molecular dynamics ? In Nuclear Magnetic Resonance Probes of Molecular Dynamics; Tycko, R., Ed.; Kluwer Academic Publishers: New York, 1994.
13. Hodgkinson, P. NMR Crystallography; Harris, R. K., Wasylishen, R. E., and Duer, M. J., Eds.; EMR Handbooks Wiley: New York, 2009; Chapter Intramolecular motion in crystalline organic solids.
14. Schmidt-Rohr, K. and Spiess, H. W. Multidimensional Solid-State NMR and Polymers; Academic Press: New York, 1994.
15. Hasebe, T., Strange, J. H., Nakamura, N., and Chihara, H. J. Chem. Soc., Faraday Trans. 2 1985, 81, 749-756
16. Riddell, F. G., Arumugam, S., Harris, K. D. M., Rogerson, M., and Strange, J. H. J. Am. Chem. Soc. 1993, 115, 1881-1885
17. Case, D. A. Acc. Chem. Res. 2002, 35, 325
18. George, A. R. and Harris, K. D. M. J. Mater. Chem. 1994, 4, 1731
19. Vold, R. L., Hoatson, G. L., and Subramian, R. J. Chem. Phys. 1998, 108, 7305-16
20. Albunia, A. R., Gaeta, C., Neri, P., Grassi, A., and Milano, G. J. Phys. Chem. B 2006, 110, 19207
21. Khuong, T. A. V., Dang, H., Jarowski, P. D., Maverick, E. F., and Garcia-Garibay, M. A. J. Am. Chem. Soc. 2007, 129, 839-845
22. Jarowski, P. D., Houk, K. N., and Garcia-Garibay, M. A. J. Am. Chem. Soc. 2007, 129, 3110-3117
23. SHELXTL, Version 6.14, Bruker AXS: Madison, WI, 2003.
24. Markley, J. L., Horsley, W. J., and Klein, M. P. J. Chem. Phys. 1971, 55, 3604-5
25. Jorgensen, W. L., Maxwell, D. S., and Tirado-Rives, J. J. Am. Chem. Soc. 1996, 118, 11225-11236
26. Borodin, O., Smith, G. D., and Bedrov, D. J. Phys. Chem. B 2002, 106, 9912-9922
27. Frisch, M. J. et al. Gaussian 03; Gaussian, Inc.: Wallingford, CT, 2004.
28. Wilson, P. J., Bradley, T. J., and Tozer, D. J. J. Phys. Chem. B 2002, 115, 9233-9242
29. Breneman, C. M. and Wiberg, K. B. J. Comput. Chem. 1990, 11, 361-373
30. Smith, W. and Forester, T. J. Mol. Graph. 1996, 14, 136
31. Ryckaert, J. P., Ciccotti, G., and Berendsen, H. J. C. J. Comput. Phys. 1977, 23, 327
32. Hoover, W. G. Phys. Rev. A 1985, 31, 1695-1697
33. Cozzi, F., Bacchi, S., Filippini, G., Pilati, T., and Gavezzotti, A. A. Chem. Eur. 2007, 13, 7177-7184
34. Desiraju, X. and Gavezzotti, A. Acta Crystallogr. B 1989, 45, 473-482
35. Beckmann, P. A. Phys. Rep. 1988, 171, 85-128
36. Torchia, D. A. and Szabo, A. J. Magn. Reson. 1982, 49, 107-121
37. McMillan, D. E., Hazendonk, P., and Hodgkinson, P. J. Magn. Reson. 2003, 161, 234-241
38. Khoung, T. A. V., Nunez, J. E., Godinez, C. E., and Garcia-Garibay, M. A. Acc. Chem. Res. 2006, 413-422
39. Kay, E. R., Leigh, D. A., and Zerbetto, F. Angew. Chem., Int. Ed. 2007, 46, 72-191
40. Ikeuchi, S., Miyazaki, Y., Takeda, S., Akutagawa, T., Nishihara, S., Nakamura, T., and Saito, K. J. Chem. Phys. 2005, 123 044514