Ab initio methods for the calculation of NMR shielding and indirect spin-spin coupling constants

Chemical Reviews

Volumn 99, Issue 1, 1999, Pages 293-352

  Helgaker, Trygve ^a   Jaszuński, Michal ^b   Ruud, Kenneth ^a  

^a UNIVERSITY OF OSLO   (Norway)

^b INSTITUTE OF ORGANIC CHEMISTRY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000584523     PISSN: 00092665     EISSN: None     Source Type: Journal    
DOI: 10.1021/cr960017t     Document Type: Article

References (48)

1. 1. Tosseil, J. A., Ed. Nuclear Magnetic Shieldings and Molecular Structure; NATO ASI Series C 386; Kluwer: Dordrecht, 1993.
2. Chesnut, D. B. Ann. Rep. NMR Spectrosc. 1994, 29, 71.
3. Chesnut, D. B. In Reviews in Computational Chemistry, Lipkowitz, K. B., Boyd, D. B., Eds.; VCH Publ., Inc.; New York 1996; Vol. 8; p 245.
4. Gauss, J. Ber. Bunsen-Ges. Phys. Chem. 1995, 99, 1001.
5. de Dios, A. C. Prog. NMR. Spectrosc. 1996, 29, 229.
6. Jameson, C. J. Annu. Rev. Phys. Chem. 1996, 47, 135.
7. Fukui, H. Prog. NMR. Spectrosc. 1997, 31, 317.
8. Contreras, R. H.; Facelli, J. C. Ann. Rep. NMR Spectrosc. 1993 27, 255.
9. Malkin, V. G.; Malkina, O. L.; Eriksson, L. A.; Salahub, D. R. In Modern Density Functional Theory, Theoretical and Computational Chemistry; Seminario, J. M., Politzer, P., Eds.; Elsevier Science: New York, 1995; Vol. 2, p 273.
10. Schreckenbach, G.; Ziegler, T. Theor. Chem. Acc. 1998, 99, 71.
11. Grant, D. M., Harris, R. K., Eds.; Encyclopedia of NMR; Wiley New York, 1996.
12. Jameson, C. J. Nucl. Magn. Reson. 1997, 26, 46.
13. Fukui, H. Nucl. Magn. Reson. 1997, 26, 147.
14. Abragam, A. The Principles of Nuclear Magnetic Resonance; Oxford University Press: Oxford, 1961.
15. Olsen, J.; Jørgensen, P. J. Chem. Phys. 1985, 82, 3235.
16. Helgaker, T. In Encyclopedia of Computational Chemistry; Schleyer, P. v. R., Ed.; J. Wiley & Sons Ltd.: New York, 1998.
17. Helgaker, T.; Jørgensen, P. In Methods in Computational Molecular Physics; Wilson, S., Diercksen, G. H. F., Eds.; Plenum Press: New York: 1992; p 353.
18. McWeeny, R. Methods of Molecular Quantum Mechanics, 2nd ed.; Academic Press: New York, 1992.
19. Epstein, S. T. J. Chem. Phys. 1965, 42, 2897.
20. Ferraro, M. B.; Herr, T. E.; Lazzeretti, P.; Malagoli, M.; Zanasi, R. J. Chem. Phys. 1993, 98, 4030.
21. Lazzeretti, P.; Malagoli, M.; Zanasi, R.; Caputo, M. C.; Ferraro, M. B. J. Chem. Phys. 1995, 103, 1852.
22. Wolinski, K.; Hinton, J. F.; Pulay, P. In Nuclear Magnetic Shieldings and Molecular Structure, NATO ASI series C; Tossell, J. A., Ed.; Kluwer: Dordrecht, 1993; p 576.
23. Ramsey, N. F. Phys. Rev. 1950, 78, 699.
24. Ramsey, N. F. Phys. Rev. 1953, 91, 303.
25. Kutzelnigg, W. Theor. Chim. Acta 1992, 83, 263.
26. Pople, J. A.; McIver, J. W., Jr.; Ostlund, N. S. J. Chem. Phys. 1968, 49, 2965.
27. Ditchfield, R.; Miller, D. P.; Pople, J. A. J. Chem. Phys. 1970, 53, 613.
28. Rizzo, A.; Helgaker, T.; Ruud, K.; Barszczewicz, A.; Jaszuński, M.; Jørgensen, P. J. Chem. Phys. 1995, 102, 8953.
29. Carmichael, I. J. Phys. Chem. 1993, 97, 1789.
30. Malkina, O. L.; Salahub, D. R.; Malkin, V. G. J. Chem. Phys. 1996, 105, 8793.
31. Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1994, 221, 91.
32. Sellers, H. Int. J. Quantum Chem. 1986, 30, 433.
33. Helgaker, T. U.; Almlöf, J.; Jensen, H. J. A.; Jørgensen, P. J. Chem. Phys. 1986, 84, 6266.
34. Helgaker, T.; Jørgensen, P. Theor. Chim. Acta 1989, 75, 111.
35. Jørgensen, P.; Simons, J. Second Quantization-Based Methods in Quantum Chemistry; Academic Press: New York, 1981.
36. Kutzelnigg, W. J. Mol. Struct. (THEOCHEM) 1989, 202, 11.
37. Helgaker, T.; Jørgensen, P. J. Chem. Phys. 1991, 95, 2595.
38. Jameson, C. J.; de Dios, A. C. J. Chem. Phys. 1993, 98, 2208.
39. Hansen, A. E.; Bouman, T. D. J. Chem. Phys. 1985, 82, 5035.
40. Ditchfield, R. Mol. Phys. 1974, 27, 789.
41. London, F. J. Phys. Radium 1937, 8, 397.
42. Hameka, H. F. Mol. Phys. 1958, 1, 203.
43. Hameka, H. F. Z. Naturforsch. A 1959, 14, 599.
44. Ditchfield, R. J. Chem. Phys. 1972, 56, 5688.
45. Wolinski, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251.
46. Kutzelnigg, W. Isr. J. Chem. 1980, 19, 193.
47. Schindler, M.; Kutzelnigg, W. J. Chem. Phys. 1982, 76, 1919.
48. Kutzelnigg, W.; Fleischer, U.; Schindler, M. In NMR Basic Principles and Progress; Springer: Berlin, 1990; Vol. 23, p 165.