High-resolution solid-state 2H NMR spectroscopy of polymorphs of glycine

Journal of Physical Chemistry A

Volumn 115, Issue 44, 2011, Pages 12201-12211

  Aliev, Abil E ^a   Mann, Sam E ^a   Rahman, Aisha S ^a   McMillan, Paul F ^a   Corà, Furio ^a   Iuga, Dinu ^b   Hughes, Colan E ^c   Harris, Kenneth D M ^c  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

^b UNIVERSITY OF WARWICK   (United Kingdom)

^c CARDIFF UNIVERSITY   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

DEUTRONS; H NMR SPECTROSCOPY; HIGH RESOLUTION; INTERMEDIATE MOTION REGIME; ISOTOPIC ABUNDANCES; MAS NMR; NMR CHEMICAL SHIFTS; NMR MEASUREMENTS; QUADRUPOLE COUPLING; QUADRUPOLE COUPLING CONSTANTS; QUADRUPOLE INTERACTIONS; QUANTUM-MECHANICAL CALCULATION; REORIENTATIONAL MOTION; SECOND ORDERS; SPINNING SIDEBANDS; STRUCTURAL DEPENDENCE;

CHEMICAL SHIFT; DEUTERIUM; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY;

AMINO ACIDS;

DEUTERIUM; GLYCINE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; HYDROGEN BOND; METHODOLOGY; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

DEUTERIUM; GLYCINE; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR DYNAMICS SIMULATION; MOLECULAR STRUCTURE;

EID: 80455132374     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp207592u     Document Type: Article

References (81)

1. Aliev, A. E.; Mann, S. E.; Iuga, D.; Hughes, C. E.; Harris, K. D. M. J. Phys. Chem. A 2011, 115, 5568
2. Maricq, M.; Waugh, J. S. Chem. Phys. Lett. 1977, 47, 327
3. Aliev, A. E.; Harris, K. D. M.; Apperley, D. C. Chem. Phys. Lett. 1994, 226, 193
4. Mizuno, T.; Nemoto, T.; Tansho, M.; Shimizu, T.; Ishii, H.; Takegoshi, K. J. Am. Chem. Soc. 2006, 128, 9683
5. Reichert, D.; Olender, Z.; Poupko, R.; Zimmermann, H.; Luz, Z. J. Chem. Phys. 1993, 98, 7699
6. Poupko, R.; Olender, Z.; Reichert, D.; Luz, Z. J. Magn. Reson., Ser. A 1994, 106, 113
7. Gérardy-Montouillout, V.; Malveau, C.; Tekely, P.; Olender, Z.; Luz, Z. J. Magn. Reson., Ser. A 1996, 123, 7
8. Malveau, C.; Tekely, P.; Canet, D. Solid State Nucl. Magn. Reson. 1997, 7, 271
9. De Laeter, J. R.; Böhlke, J. K.; De Bièvre, P.; Hidaka, H.; Peiser, H. S.; Rosman, K. J. R.; Taylor, P. D. P. Pure Appl. Chem. 2003, 75, 683
10. Griffin, R. G. Methods Enzymol. 1981, 72, 108
11. Alam, T. M.; Drobny, G. P. Chem. Rev. 1991, 91, 1545
12. Ripmeester, J. A.; Ratcliffe, C. I. Solid-State NMR Studies of Inclusion Compounds. In Inclusion Compounds; Attwood, J. L.; Davies, J. E. D.; MacNicol, D. D., Eds.; Oxford University Press: Oxford, 1991; Vol. 5, p 37
13. Hoatson, G. L.; Vold, R. L. NMR Basic Principles and Progress; Springer-Verlag: Berlin, 1994; Vol. 32, pp 3-67
14. Aliev, A. E.; Smart, S. P.; Harris, K. D. M. J. Mater. Chem. 1994, 4, 35
15. Harris, K. D. M.; Aliev, A. E. Chem. Brit. 1995, 31, 132
16. Aliev, A. E.; Harris, K. D. M.; Shannon, I. J.; Glidewell, C.; Zakaria, C. M.; Schofield, P. A. J. Phys. Chem. 1995, 99, 12008
17. Aliev, A. E.; Smart, S. P.; Shannon, I. J.; Harris, K. D. M. J. Chem. Soc., Faraday Trans. 1996, 92, 2179
18. Aliev, A. E.; Harris, K. D. M. J. Phys. Chem. A 1997, 101, 4541
19. Cutajar, M.; Ashbrook, S. E.; Wimperis, S. Chem. Phys. Lett. 2006, 423, 276
20. Hogg, N. H. M.; Boulton, P. J. T.; Zorin, V. E.; Harris, R. K.; Hodgkinson, P. Chem. Phys. Lett. 2009, 475, 58
21. Griffin, J. M.; Miller, A. J.; Berry, A. J.; Wimperis, S.; Ashbrook, S. E. Phys. Chem. Chem. Phys. 2010, 12, 2989
22. Albrecht, G.; Corey, R. B. J. Am. Chem. Soc. 1939, 61, 1087
23. Iitaka, Y. Acta Crystallogr. 1960, 13, 35
24. Iitaka, Y. Acta Crystallogr. 1961, 14, 1
25. Drebushchak, T. N.; Boldyreva, E. V.; Shutova, E. S. Acta Crystallogr., Sect. E 2002, 58, o634
26. Jönsson, P.-G.; Kvick, Å. Acta Crystallogr., Sect. B 1972, 28, 1827
27. Kvick, Å.; Canning, W. M.; Koetzle, T. F.; Williams, G. J. B. Acta Crystallogr., Sect. B 1980, 36, 115
28. Perlovich, G. L.; Hansen, L. K.; Bauer-Brandl, A. J. Therm. Anal. Cal. 2001, 66, 699
29. Boldyreva, E. V.; Drebushchak, V. A.; Drebushchak, T. N.; Paukov, I. E.; Kovalevskaya, Y. A.; Shutova, E. S. J. Therm. Anal. Cal. 2003, 73, 419
30. Boldyreva, E. V.; Drebushchak, V. A.; Drebushchak, T. N.; Paukov, I. E.; Kovalevskaya, Y. A.; Shutova, E. S. J. Therm. Anal. Cal. 2003, 73, 409
31. Bhat, M. N.; Dharmaprakash, S. M. J. Cryst. Growth 2002, 242, 245
32. Garetz, B. A.; Matic, J.; Myerson, A. S. Phys. Rev. Lett. 2002, 89, 175501
33. Aber, J. E.; Arnold, S.; Garetz, B. A.; Myerson, A. S. Phys. Rev. Lett. 2005, 94, 145503
34. He, G. W.; Bhamidi, V.; Wilson, S. R.; Tan, R. B. H.; Kenis, P. J. A.; Zukoski, C. F. Cryst. Growth Des. 2006, 6, 1746
35. Xu, M.; Harris, K. D. M. J. Phys. Chem. B 2007, 111, 8705
36. Myerson, A. S.; Lo, P. Y. J. Cryst. Growth 1990, 99, 1048
37. Shimon, L. J. W.; Vaida, M.; Addadi, L.; Lahav, M.; Leiserowitz, L. J. Am. Chem. Soc. 1990, 112, 6215
38. Gidalevitz, D.; Feidenhans'l, R.; Matlis, S.; Similgies, D. F.; Christensen, M. J.; Leiserowitz, L. Angew. Chem., Int. Ed. 1997, 36, 955
39. Towler, C. S.; Davey, R. J.; Lancaster, R. W.; Price, C. J. J. Am. Chem. Soc. 2004, 126, 13347
40. Weissbuch, I.; Torbeev, V. Y.; Leiserowitz, L.; Lahav, M. Angew. Chem., Int. Ed. 2005, 44, 3226
41. Yu, L.; Huang, J.; Jones, K. J. J. Phys. Chem. B 2005, 109, 19915
42. Huang, J.; Stringfellow, T. C.; Yu, L. J. Am. Chem. Soc. 2008, 130, 13973
43. Hughes, C. E.; Hamad, S.; Harris, K. D. M.; Catlow, C. R. A.; Griffiths, P. C. Faraday Discuss. 2007, 136, 71
44. Hughes, C. E.; Harris, K. D. M. J. Phys. Chem. A 2008, 112, 6808
45. Hughes, C. E.; Harris, K. D. M. New J. Chem. 2009, 33, 713
46. Hughes, C. E.; Harris, K. D. M. Chem. Commun. 2010, 46, 4982
47. Yu, L. Acc. Chem. Res. 2010, 43, 1257
48. Fung, B. M.; Khitrin, A. K.; Ermolaev, K. J. Magn. Reson. 2000, 142, 97
49. Vershtort, M.; Griffin, R. G. J. Magn. Reson. 2006, 178, 248
50. Bailey, W. C. J. Mol. Spectrosc. 1998, 190, 318
51. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, J. A., Jr.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, Revision A.02; Gaussian Inc.: Wallingford, CT, 2009.
52. Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. J. Chem. Phys. 1996, 104, 5497
53. Aliev, A. E.; Courtier-Murias, D.; Zhou, S. J. Mol. Struct.: THEOCHEM 2009, 893, 1
54. Aliev, A. E.; Courtier-Murias, D. J. Phys. Chem. B 2007, 111, 14034
55. Ditchfield, R. J. Chem. Phys. 1972, 56, 5688
56. Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. J.; Refson, K.; Payne, M. C. Z. Kristallogr. 2005, 220, 567
57. Perdew, J. P.; Burke, K.; Enzernhof, M. Phys. Rev. Lett. 1999, 77, 3865
58. Vanderbilt, D. Phys. Rev. B 1990, 41, 7892
59. Pickard, C. J.; Mauri, F. Phys. Rev. B 2001, 63, 245101
60. Yates, J. R.; Pickard, C. J.; Mauri, F. Phys. Rev. B 2007, 76, 024401
61. Glendening, E. D.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO, Version 3.1; Chemistry Department, University of Wisconsin: Madison, WI, 1995.
62. Aliev, A. E.; Harris, K. D. M. Magn. Reson. Chem. 1998, 36, 855
63. Aliev, A. E.; Harris, K. D. M.; Champkin, P. H. J. Phys. Chem. B 2005, 109, 23342
64. Zumbulyadis, N. J. Magn. Reson. 1983, 53, 486
65. Sharma, R.; Taylor, R. E.; Bouchard, L.-S. J. Phys. Chem. C 2011, 115, 3297
66. Müller, C.; Schajor, W.; Zimmermann, H.; Haeberlen, U. J. Magn. Reson. 1984, 56, 235
67. Edmonds, D. T.; Summers, C. P. Chem. Phys. Lett. 1976, 41, 482
68. 3 group is determined to be 8.2 ppm (after subtracting the second-order shift of 0.07 ppm at 55.3 MHz from the peak maximum at 8.3 ppm), in agreement with our measurement of 8.4 ppm.
69. Alla, M.; Lippmaa, E. Bruker Rep. 1982, 1, 11
70. Camus, S.; Harris, K. D. M.; Johnston, R. L. Chem. Phys. Lett. 1997, 276, 186
71. Aliev, A. E.; Harris, K. D. M. Struct. Bonding (Berlin, Ger.) 2004, 108, 1
72. Gu, Z.; Ebisawa, K.; McDermott, A. Solid State Nucl. Magn. Reson. 1996, 7, 161
73. Taylor, R. E.; Chim, N.; Dybowski, C. J. Mol. Struct. 2006, 794, 133
74. Wei, Y.-C.; Wells, P. R.; Lambert, L. K. Magn. Reson. Chem. 1986, 24, 659
75. Stievano, L.; Tielens, F.; Lopes, I.; Folliet, N.; Gervais, C.; Costa, D.; Lambert, J.-F. Cryst. Growth Des. 2010, 10, 3657
76. Johnston, J. C.; Iuliucci, R. J.; Facelli, J. C.; Fitzgerald, G.; Mueller, K. T. J. Chem. Phys. 2009, 131, 144503
77. Margulès, L.; Demaison, J.; Boggs, J. E. J. Mol. Struct.: THEOCHEM 2000, 500, 245 and references therein
78. Reed, A. E.; Curtiss, L. A.; Weinhold, F. Chem. Rev. 1988, 88, 899
79. Reed, A. E.; Weinhold, F. J. Chem. Phys. 1985, 83, 1736
80. Alabugin, I. V.; Manoharan, M.; Peabody, S.; Weinhold, F. J. Am. Chem. Soc. 2003, 125, 5973
81. Chocholoušová, J.; Špirko, V.; Hobza, P. Phys. Chem. Chem. Phys. 2004, 6, 37