The comparison of approaches to the solid-state NMR-based structural refinement of vitamin B1 hydrochloride and of its monohydrate

Chemical Physics Letters

Volumn 555, Issue , 2013, Pages 135-140

  Czernek, Jiří ^a   Pawlak, Tomasz ^b   Potrzebowski, Marek J ^b   Brus, Jiří ^a  

^a INSTITUTE OF MACROMOLECULAR CHEMISTRY   (Czech Republic)

^b CENTRE OF MOLECULAR AND MACROMOLECULAR STUDIES   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC COORDINATE; CHEMICAL SHIELDING; FUNCTIONALS; GEOMETRICAL OPTIMIZATION; PLANE WAVE; PSEUDOPOTENTIALS; SOLID PHASE STRUCTURE; SOLID-PHASE; STRUCTURAL REFINEMENT; VITAMIN B;

CHLORINE COMPOUNDS; DENSITY FUNCTIONAL THEORY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

CHEMICAL COMPOUNDS;

EID: 84871396922     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2012.11.002     Document Type: Article

References (50)

1. M.J. Duer Introduction to Solid-State NMR Spectroscopy 2004 Blackwell Oxford
2. B.J. Wylie, L.J. Sperling, A.J. Nieuwkoop, W.T. Franks, E. Oldfield, and C.M. Rienstra Proc. Natl. Acad. Sci. 108 2011 16974
3. J. Lai J. Am. Chem. Soc. 133 2011 4
4. J.K. Harper, J.A. Doebbler, E. Jacques, D.M. Grant, and R.B. Von Dreele J. Am. Chem. Soc. 132 2010 2928
5. R.K. Harris, R.E. Wasylishen, and M.J. Duer NMR Crystallography 2010 Wiley Chichester
6. B. Elena, and L. Emsley J. Am. Chem. Soc. 127 2005 9140
7. V. Milman, B. Winkler, J.A. White, C.J. Pickard, M.C. Payne, E.V. Akhmatskaya, and R.H. Nobes Int. J. Quantum Chem. 77 2000 895
8. R.A. Olsen, J. Struppe, D.W. Elliot, R.J. Thomas, and L.J. Mueller J. Am. Chem. Soc. 125 2003 11784
9. A. Zheng, S.-B. Liu, and F. Deng J. Comput. Chem. 30 2009 222
10. B.J. Wylie, C.D. Schwieters, E. Oldfield, and C.M. Rienstra J. Am. Chem. Soc. 131 2009 985
11. A.L. Webber, L. Emsley, R.M. Claramunt, and S.P. Brown J. Phys. Chem. A 114 2010 10435
12. I. De Gortari J. Am. Chem. Soc. 132 2010 5993
13. J.P. Bradley, S.P. Velaga, O.N. Antzutkin, and S.P. Brown Cryst. Growth Des. 11 2011 3463
14. C.J. Pickard, and F. Mauri Phys. Rev. B 63 2001 Art. No. 245101
15. J.R. Yates, C.J. Pickard, and F. Mauri Phys. Rev. B 76 2007 Art. No. 024401
16. M. Hušák Struct. Chem. 19 2008 517
17. X. Filip, G. Borodi, and C. Filip Phys. Chem. Chem. Phys. 13 2011 17978
18. J.P. Bradley, C.J. Pickard, J.C. Burley, D.R. Martin, L.P. Hughes, S.D. Cosgrove, and S.P. Brown J. Pharm. Sci. 101 2012 1821
19. R.L. Te, U.J. Griesser, K.R. Morris, S.R. Byrn, and J.G. Stowell Cryst. Growth Des. 3 2003 997
20. C.R. Morcombe, and K.W. Zilm J. Magn. Reson. 162 2003 479
21. M.J. Potrzebowski, P. Tekely, and Y. Dusausoy Solid State Nucl. Magn. Reson. 11 1998 253
22. G. Metz, X.L. Wu, and S.O. Smith J. Magn. Reson., Ser. A 110 1994 219
23. A.E. Bennett, C.M. Rienstra, M. Auger, K.V. Lakhsmi, and R.G. Griffin J. Chem. Phys. 103 1995 6951
24. O.N. Antzutkin, S.C. Shekar, and M.H. Levitt J. Magn. Reson. 115 1995 7
25. M. Bak, J.T. Rasmussen, and N.C. Nielsen J. Magn. Reson. 147 2000 296
26. F.H. Allen Acta Crystallogr. B 58 2002 380
27. I.-H. Suh, Y.-I. Kim, M.J. Yoon, Y. Ku, and S.T. Ahn J. Korean Phys. Soc. 15 1982 114
28. G. Kresse, and D. Joubert Phys. Rev. B 59 1999 1758
29. 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. Mater. 14 2002 2717
30. P. Gianozzi, S. Baroni, and N. Bonini J. Phys. Condens. Mater. 21 2009 Art. No. 395502
31. C. Ochsenfeld, F. Koziol, S.P. Brown, T. Schaller, U.P. Seelbach, and F.-K. Klärner Solid State Nucl. Magn. Reson. 22 2002 128
32. J.P. Perdew, K. Burke, and M. Ernzerhof Phys. Rev. Lett. 77 1996 3865
33. J.P. Perdew, and Y. Wang Phys. Rev. B 33 1986 8800
34. B. Hammer, L.B. Hansen, and J.K. Norskov Phys. Rev. B 59 1999 7413
35. S.J. Clark, M.D. Segall, C.J. Pickard, P.J. Hasnip, M.J. Probert, K. Refson, and M.C. Payne Z. Kristallogr. 220 2005 567
36. A.J. Robbins, W.T.K. Ng, D. Jochym, T.W. Keal, S.J. Clark, D.J. Dozer, and P. Hodgkinson Phys. Chem. Chem. Phys. 9 2007 2389
37. M. Benoit, M. Profeta, F. Mauri, C.J. Pickard, and M.E. Tuckerman J. Phys. Chem. B 109 2005 6052
38. S. Paramasivam, A. Balakrishnan, O. Dmitrenko, A. Godert, T.P. Begley, F. Jordan, and T. Polenova J. Phys. Chem. B 115 2011 730
39. A.D. Becke J. Chem. Phys. 98 1993 5648
40. C. Lee, W. Yang, and R. Parr Phys. Rev. B 37 1998 785
41. A. Schäfer, H. Horn, and R. Ahlrichs J. Chem. Phys. 97 1992 2571
42. A. Schäfer, C. Huber, and R. Ahlrichs J. Chem. Phys. 100 1994 5829
43. K. Wolinski, J.F. Hinton, and P. Pulay J. Am. Chem. Soc. 112 1990 8251
44. M.J. Frisch, G.W. Trucks, and H.B. Schlegel Gaussian 03, Revision C.02 2004 Gaussian, Inc. Wallingford, CT
45. R.K. Harris, P. Hodgkinson, C.J. Pickard, J.R. Yates, and V. Zorin Magn. Reson. Chem. 45 2007 S174
46. J. Czernek, T. Pawlak, and M. Potrzebowski Chem. Phys. Lett. 527 2012 31
47. A. Balakrishnan, S. Paramasivam, S. Chakraborty, T. Polenova, and F. Jordan J. Am. Chem. Soc. 134 2012 665
48. E. Carignani, S. Borsacchi, A. Marini, B. Menucci, and M. Geppi J. Phys. Chem. C 115 2011 25023
49. T. Pawlak, K. Trzeciak-Karlikowska, J. Czernek, W. Ciesielski, and M.J. Potrzebowski J. Phys. Chem. B 116 2012 1974
50. L.M. Shao, J.R. Yates, and J.J. Titman J. Phys. Chem. A 111 2007 13126