Prediction of nitrogen and oxygen NMR chemical shifts in organic compounds by density functional theory

Journal of Physical Chemistry

Volumn 100, Issue 42, 1996, Pages 16881-16891

  Olsson, Lars ^a   Cremer, Dieter ^a  

^a UNIVERSITY OF GOTHENBURG   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000928725     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp961316p     Document Type: Article

References (55)

1. Olsson, L.; Cremer, D. J. Chem. Phys., submitted.
2. Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J. Am. Chem. Soc. 1994, 116, 5898.
3. Gauss, J. J. Chem. Phys. 1993, 99, 3629.
4. Gauss, J. Chem. Phys. Lett. 1992, 191, 614.
5. Gauss, J. Chem. Phys. Lett. 1994, 229, 198.
6. Gauss, J.; Stanton, J. F. J. Chem. Phys. 1995, 102, 251.
7. Gauss, J.; Stanton, J. F. J. Chem. Phys. 1995, 103, 3561.
8. Wüllen, C. v.; Kutzelnigg, W. Chem. Phys. Lett. 1993, 205, 563.
9. Ruud, K.; Helgaker, T.; Kobayashi, R.; Jørgensen, P.; Bak, K. L.; Jensen, H. J. Aa. J. Chem. Phys. 1994, 100, 8178.
10. Bouman, T. D.; Hansen, A. E. Chem. Phys. Lett. 1990, 175, 292.
11. Cremer, D.; Olsson, L.; Reichel, F.; Kraka, E. Isr. J. Chem. 1993, 33, 369.
12. 17O NMR Spectroscopy in Organic Chemistry; Boykin, D. W., Ed.; CRC Press, Inc.: Boca Raton, 1991.
13. Ancian, B.; Tiffon, B.; Dubois, J.-E. Chem. Phys. 1983, 74, 171.
14. Tiffon, B.; Ancian, B.; Dubois, J.-E. Chem. Phys. Lett. 1980, 73, 89.
15. Kutzelnigg, W. Isr. J. Chem. 1980, 19, 193.
16. Wüllen, C. v. J. Chem. Phys. 1995, 102, 2806.
17. Lee, A. M.; Handy, N. C.; Colwell, S. M. J. Chem. Phys. 1995, 103, 10095.
18. Kraka, E.; Gauss, J.; Reichel, F.; Olsson, L.; Konkoli, Z.; He, Z.; Cremer, D. Cologne 94; Göteborg University: Göteborg, 1994.
19. St-Amant, A.; Salahub, D. R. Chem. Phys. Lett. 1990, 169, 387.
20. St-Amant, A. Ph.D. Thesis, Universite de Montréal, 1992.
21. Becke, A. D. Phys. Rev. A 1988, 38, 3098.
22. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244.
23. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
24. Kutzelnigg, W.; Fleischer, U.; Schindler, M. In NMR, Basic Principles and Progress; Diehl, P., et al. Springer: Berlin, 1991; Vol. 23, p 165.
25. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Kieth, T. A.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng; C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94 (Revision B.3); Gaussian, Inc.: Pittsburgh, PA, 1995.
26. Jameson, A. K.; Jameson, C. J. Chem. Phys. Lett. 1987, 134, 461.
27. Witanowski, M.; Stefaniak, L.; Webb, G. A. In Annual Reports on NMR Spectroscopy; Webb, G. A., Ed.; Academic Press: London, 1993; Vol. 25, p 88.
28. Wasylishen, R. E.; Mooibroek, S.; Macdonald, J. B. J. Chem. Phys. 1984, 81, 1057.
29. 13C-NMR-Spektroskopie; Georg Thieme Verlag: Stuttgart, 1984; Chapter 3, p 81.
30. Witanowski, M.; Stefaniak, L.; Webb, G. A. In Annual Reports on NMR Spectroscopy; Webb, G. A., Ed.; Academic Press: London, 1993; Vol. 25, p 176.
31. Witanowski, M.; Stefaniak, L.; Webb, G. A. In Annual Reports on NMR Spectroscopy, Webb, G. A., Ed.; Academic Press: London, 1993; Vol. 25, p 282.
32. Wofford, D. S.; Forkey, D. M.; Russel, J. G. J. Org. Chem. 1982, 47, 5132.
33. Witanowski, M.; Stefaniak, L.; Webb, G. A. In Annual Reports on NMR Spectroscopy; Webb, G. A., Ed.; Academic Press: London, 1993; Vol. 25, p 257.
34. Handbook of Chemistry and Physics, 64 ed.; Weast, R. C., Astle, M. J., Beyer, W. H., Eds.; CRC Press, Inc.: Boca Raton, FL, 1983.
35. Witanowski, M.; Stefaniak, L.; Webb, G. A. In Annual Reports on NMR Spectroscopy; Webb, G. A., Ed.; Academic Press: London, 1993; Vol. 25, p 355.
36. Witanowski, M.; Stefaniak, L.; Webb, G. A. In Annual Reports on NMR Spectroscopy; Webb, G. A., Ed.; Academic Press: London, 1981; Vol. 11B, p 386.
37. Witanowski, M.; Stefaniak, L.; Webb, G. A. In Annual Reports on NMR Spectroscopy; Webb, G. A., Ed.; Academic Press: London, 1981; Vol. 11B, p 367.
38. Gauss, J.; Stanton, J. F. J. Chem. Phys. 1996, 104, 2574.
39. Reichel, F. Ph.D. Thesis, Universität zu Köln, 1991.
40. Cremer, D.; He, Z. J. Phys. Chem. 1996, 100, 6173.
41. Arshadi, M.; Johnels, D.; Edlund, U.; Ottosson, C.-H.; Cremer, D. J. Am. Chem. Soc. 1996, 118, 5120.
42. Ottosson, C.-H.; Cremer, D. Organometallics, submitted for publication.
43. Stefaniak, L.; Roberts, J. D.; Witanowski, M.; Webb, G. A. Org. Magn. Reson. 1984, 22, 215.
44. Witanowski, M.; Stefaniak, L.; Webb, G. A. In Annual Reports on NMR Spectroscopy; Webb, G. A., Ed.; Academic Press: London, 1981; Vol. 11B, p 397.
45. Witanowski, M.; Stefaniak, L.; Webb, G. A. In Annual Reports on NMR Spectroscopy; Webb, G. A., Ed.; Academic Press: London, 1993; Vol. 25, p 357.
46. Witanowski, M.; Stefaniak, L.; Webb, G. A. In Annual Reports on NMR Spectroscopy; Webb, G. A., Ed.; Academic Press: London, 1993; Vol. 25, p 382.
47. Witanowski, M.; Stefaniak, L.; Webb, G. A. In Annual Reports on NMR Spectroscopy, Webb, G. A., Ed.; Academic Press: London, 1993; Vol. 25, p 367.
48. Crandall, J. K.; Centeno, M. A. J. Org. Chem. 1979, 44, 1183.
49. Clennan, E. L.; Mehrsheikh-Mohammadi, M. E. Magn. Reson. Chem. 1985, 23, 985.
50. Chimichi, S.; Nesi, R.; De Sio, F. Org. Magn. Reson. 1984, 22, 55.
51. Balakrishnan, P.; Boykin, D. W. J. Org. Chem. 1985, 50, 3661.
52. Andersson, L.-O.; Mason, J. J. Chem. Soc., Dalton Trans. 1974, 202.
53. Witanowski, M.; Stefanisk, L.; Webb, G. A. In Annual Reports on NMR Spectroscopy; Webb, G. A., Ed.; Academic Press: London, 1993; Vol. 25.
54. 13C-NMR-Spektroskopie; Georg Thieme Verlag: Stuttgart, 1984.
55. Handbook of Data on Organic Compounds; CRC Press: Boca Raton, FL, 1989-1992; Vols. I-XI.