13C chemical shift tensors of hydrogen bonded amino acids: Relations between experimental and calculated results

Chemical Physics

Volumn 323, Issue 2-3, 2006, Pages 231-242

  Ilczyszyn, Marek ^a   Godzisz, Dorota ^a   Ilczyszyn, Maria M ^a   Mierzwicki, Krzysztof ^a  

^a UNIVERSITY OF WROC AW   (Poland)

Author keywords

Alanine; Betaine; Chemical shift tensor; Crystal complexes; GIAO calculations; Glycine; Hydrogen bond; Low barrier hydrogen bond; Protonation; Sarcosine; Solid state 13C NMR

Indexed keywords

EID: 33646066565     PISSN: 03010104     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.chemphys.2005.08.058     Document Type: Article

References (72)

1. Godzisz D., Ilczyszyn M.M., and Ilczyszyn M. J. Mol. Struct. 606 (2002) 123
2. Godzisz D., Ilczyszyn M., and Ciunik Z. Spectrochim. Acta Part A 59 (2003) 235
3. Godzisz D., Ilczyszyn M., and Ilczyszyn M.M. Spectrochim. Acta Part A 59 (2003) 681
4. Ilczyszyn M., Godzisz D., and Ilczyszyn M.M. Spectrochim. Acta Part A 59 (2003) 1815
5. Facelli J.C., Gu Z., and McDermott A. Mol. Phys. 86 (1995) 865
6. Frey P.A. Magn. Reson. Chem. 39 (2001) S190
7. Westler W.M., Frey P.A., Lin J., Wemmer D.E., Morimoto H., Williams P.G., and Markley J.L. J. Am. Chem. Soc. 124 (2002) 4196
8. Herzfeld J., and Berger A.E. J. Chem. Phys. 73 (1980) 6021
9. Sheldrick G.M. SHELXS97, Program for Solution of Crystal Structures (1997), University of Gottingen
10. Sheldrick G.M. SHELXL97, Program for Crystal Structure Refinement (1997), University of Gottingen
11. Frisch M.J., Trucks G.W., Schlegel H.B., Scuseria G.E., Robb M.A., Cheeseman J.R., Montgomery Jr. J.A., Vreven T., Kudin K.N., Burant J.C., Millam J.M., Iyengar S.S., Tomasi J., Barone V., Mennucci B., Cossi M., Scalmani G., Rega N., Petersson G.A., Nakatsuji H., Hada M., Ehara M., Toyota K., Fukuda R., Hasegawa J., Ishida M., Nakajima T., Honda Y., Kitao O., Nakai H., Klene M., Li X., Knox J.E., Hratchian H.P., Cross J.B., Adamo C., Jaramillo J., Gomperts R., Stratmann R.E., Yazyev O., Austin A.J., Cammi R., Pomelli C., Ochterski J.W., Ayala P.Y., Morokuma K., Voth G.A., Salvador P., Dannenberg J.J., Zakrzewski V.G., Dapprich S., Daniels A.D., Strain M.C., Farkas O., Malick D.K., Rabuck A.D., Raghavachari K., Foresman J.B., Ortiz J.V., Cui Q., Baboul A.G., Clifford S., Cioslowski J., Stefanov B.B., Liu G., Liashenko A., Piskorz P., Komaromi I., Martin R.L., Fox D.J., Keith T., Al-Laham M.A., Peng C.Y., Nanayakkara A., Challacombe M., Gill P.M.W., Johnson B., Chen W., Wong M.W., Gonzalez C., and Pople J.A. Gaussian 03, Revision B.01 (2003), Gaussian Inc., Pittsburgh, PA
12. Becke A.D. J. Chem. Phys. 98 (1993) 5648
13. Lee C., Yang W., and Parr R.G. Phys. Rev. B37 (1988) 785
14. Stare J., and Mavri J. J. Comput. Phys. Commun. 143 (2002) 222
15. Gu Z., and McDermott A. J. Am. Chem. Soc. 115 (1993) 4282
16. Gu Z., Zambrano R., and McDermott A. J. Am. Chem. Soc. 116 (1994) 6368
17. Malkin V.G., Malkina O.L., and Salahub D.R. J. Am. Chem. Soc. 116 (1995) 3294
18. Brunner E., and Sternberg U. Prog. Nucl. Magn. Reson. 32 (1998) 21
19. Jeffrey G.A., and Saenger W. Hydrogen Bonding in Biological Structures (1991), Springer-Verlag, Berlin, New York, Heidelberg
20. Novak A. Struct. Bonding 18 (1974) 177
21. Ilczyszyn M.M., and Ilczyszyn M. Pol. J. Chem. 77 (2003) 1483
22. Mulliken R.S. J. Am. Chem. Soc. 64 (1952) 811
23. Ratajczak H., and Orville-Thomas W.J. In: Ratajczak H., and Orville-Thomas W.J. (Eds). Molecular Interactions vol. 1 (1980), Wiley, Chichester 1
24. Morita H., Fuke K., and Nagakura S. Bull. Chem. Soc. Jpn. 50 (1977) 645
25. Nakanishi H., Morita H., and Nagakura S. J. Mol. Struct. 65 (1977) 295
26. Ramsey N.F. Phys. Rev. 77 (1950) 567
27. Phys. Rev. 78 (1950) 699
28. Phys. Rev. 85 (1952) 243
29. Pople J.A. J. Chem. Phys. 37 (1962) 53
30. J. Chem. Phys. 37 (1962) 60
31. Jose P., and Pant L.M. Acta Cryst. 18 (1965) 806
32. Rajagopal K., Krishnakumar R.V., and Natarajan S. Acta Cryst. E 57 (2001) 922
33. Averbuch-Pouchot M.T., Durif A., and Guitel J.C. Acta Cryst. C 44 (1988) 1968
34. Averbuch-Pouchot M.T. Z. Krist. 208 (1993) 257
35. Pandiarajan S., Sridhar B., and Rajaram R.K. Acta Cryst. E 57 (2001) 1130
36. Mak T.C.W. J. Mol. Struct. 220 (1990) 13
37. Rodrigues V.H., Paixão J.A., Costa M.M.R.R., and Beja A.M. Acta Cryst. C 57 (2001) 213
38. Ilczyszyn M.M., Lis T., and Ratajczak H. J. Mol. Struct. 372 (1995) 9
39. Ilczyszyn M.M., Lis T., Baran J., and Ratajczak H. J. Mol. Struct. 265 (1992) 293
40. Zobetz E., and Preisinger A. Monatshefte für Chemie 120 (1989) 291
41. Baran J., Drozd M., Głowiak T., Śledź M., and Ratajczak H. J. Mol. Struct. 372 (1995) 131
42. Schildkamp W., and Spilker J. Z. Kristallogr. 168 (1984) 159
43. Fehst I., Paasch M., Hutton S.L., Braune M., Brohmer R., Loidi A., Dorfter R., Narz T., Haussuhl S., and McIntyre G.J. Ferroelectrics 138 (1993) 1
44. Schildkamp W., Schafer G., and Spilker J. Z. Kristallogr. 168 (1984) 187
45. Ilczyszyn M.M., Barnes A.J., Pietraszko A., and Ratajczak H. J. Mol. Struct. 354 (1995) 109
46. Ratajczak H., Pietraszko A., Baran J., Barnes A.J., and Tarnavski Yu. J. Mol. Struct. 327 (1994) 297
47. Haussuhl S., and Schreuer J. Z. Kristallogr. 211 (1996) 79
48. Ilczyszyn M.M., Wierzejewska M., and Ciunik Z. Phys. Chem. Chem. Phys. 2 (2000) 3503
49. Ilczyszyn M., Godzisz D., and Ilczyszyn M.M. J. Mol. Struct. 611 (2002) 103
50. Fischer M.S., Templeton D.H., and Zalkin A. Acta Cryst. B 26 (1970) 1392
51. Ypr W.H., Wang R.-J., and Mak T.C.W. Acta Cryst. C 46 (1990) 717
52. Chen X.-M., and Mak T.C.W. J. Mol. Struct. 240 (1990) 69
53. Rudert R., Schulz B., Reck G., Vollhardt D., and Kriwanek J. Acta Cryst. B 56 (2000) 124
54. Jönsson P.-G., and Kvick A. Acta Cryst. B 28 (1972) 1827
55. Nandhini M.S., Krishnakumar R.V., and Natarajan S. Acta Cryst. C 57 (2001) 115
56. Rajagopal K., Krishnakumar R.V., Mostad A., and Natarajan S. Acta Cryst. E 57 (2001) 751
57. Andersen L., Lindqvist L., and Moret J. Acta Cryst. C 39 (1983) 57
58. Narayanan P., and Venkataraman S. J. Cryst. Mol. Struct. 5 (1975) 15
59. Sato S. J. Phys. Soc. Jpn. 25 (1968) 185
60. Averbuch-Pouchot M.T., Durif A., and Guitel J.C. Acta Cryst. C 44 (1988) 99
61. Averbuch-Pouchot M.T. Acta Cryst. C 49 (1993) 815
62. Andrade L.C.R., Costa M.M.R.R., Paixão J.A., Moreira J.A., Almeida A., Chaves M.R., and Klöpperpieper A. Z. Kristallogr. 214 (1999) 535
63. Mosad A., and Natarajan S. Z. Kristallogr. 197 (1991) 209
64. Vilminot S., and Philippot E. Acta Cryst. B 32 (1976) 1817
65. Al-Karaghuli A.R., Cole F.E., Lehmann M.S., Miskell C.F., Verbist J.J., and Koetzle T.F. J. Chem. Phys. 63 (1975) 15
66. Natarajan S., Muthukrishnan C., Bahadur S.A., and Rajaram R.K. Z. Kristallogr. 198 (1992) 265
67. Mostad A., and Natarajan S. Acta Chem. Scand. 43 (1989) 1004
68. Krishnakumar R.V., Nandhini M.S., and Natarajan S. Acta Cryst. C 54 (1998) IUC9800063
69. Averbuch-Pouchot M.T. Z. Kristallogr. 183 (1988) 285
70. Averbuch-Pouchot M.T. Z. Kristallogr. 207 (1993) 149
71. Mostad A., and Natarajan S. Cryst. Res. Technol. 31 (1996) 295
72. Bhattacharyya S.C., and Saha N.N. J. Cryst. Mol. Struct. 8 (1978) 105