Density functional study of cobalt-59 nuclear magnetic resonance chemical shifts and shielding tensor elements in Co(III) complexes

Journal of the American Chemical Society

Volumn 119, Issue 34, 1997, Pages 8065-8069

  Godbout, Nathalie ^a   Oldfield, Eric ^a  

^a UNIVERSITY OF ILLINOIS AT URBANA CHAMPAIGN   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COPPER COMPLEX;

ARTICLE; CALCULATION; NUCLEAR MAGNETIC RESONANCE; PREDICTION; TEMPERATURE;

EID: 0030794888     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja970981o     Document Type: Article

References (46)

1. Nuclear Magnetic Shieldings and Molecular Structure; Tossell, J. A., Ed.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1993; Vol. 386.
2. Bramley, R.; Brorson, M.; Sargeson, A. M.; Schäffer, C. E. J. Am. Chem. Soc. 1985, 107, 2780-2787.
3. Proctor, W. G.; Yu, F. C. Phys. Rev. 1951, 81, 20-30.
4. Ramsey, N. F. Phys. Rev. 1952, 86, 243-246.
5. Freeman, R.; Murray, G. R.; Richards, R. E. Proc. R. Soc. London, Ser. A 1957, 242A, 455-466.
6. Chan, C. C. J.; Au-Yeung, S. C. F.; Wilson, P. J.; Webb, G. A. J. Mol. Struct. 1996, 365, 125-130.
7. Bühl, M.; Malkina, O. L.; Malkin, V. G. Helv. Chim. Acta 1996, 79, 742-754.
8. Bühl, M. Chem. Phys. Lett. 1997, 267, 251-257.
9. Jameson, C. J.; Rehder, D.; Hoch, M. J. Am. Chem. Soc. 1987, 109, 2589-2594.
10. Lee, H. C.; Gard, J. K.; Brown, T. L.; Oldfield E. J. Am. Chem. Soc. 1985, 107, 4087-4088.
11. Chung, J.; Lee, H. C.; Oldfield, E. J. Magn. Reson. 1990, 90, 148-157.
12. Medek, A.; Frydman, V.; Beverwyk, P.; Frydman, L. Submitted for publication.
13. Gaussian 94: IBM-RS6000-G94 Rev. D. 4; SGI-G94 Rev. D.4; M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, R. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, J. Cioslowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez, and J. A. Pople, Gaussian, Inc.: Pittsburgh, PA, 1995.
14. Reynhardt, E. C.; Boeyens, J. C. A. Acta Crystallogr. 1972, B28, 524-529.
15. Kruger, G. J.; Reynhardt, E. C. Acta Crystallogr. 1978, B34, 915-917.
16. Ohba, S.; Toriumi, K.; Sato, S.; Saito, Y. Acta Crystallogr. 1978, B34, 3535-3542.
17. Barclay, G. A.; Hoskins, B. F. J. Chem. Soc. 1962, 586-591.
18. Kruger, G. J.; Reynhardt, E. C. Acta Crystallogr. 1974, B30, 822-824.
19. Whuler, A.; Spinat, P.; Brouty, C. Acta Crystallogr. 1980, B36, 1086-1091.
20. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033. Wachters, A. J. H. IBM Tech. Rept. 1969, RJ584.
21. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033. Wachters, A. J. H. IBM Tech. Rept. 1969, RJ584.
22. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 1.0, as developed and distributed by the Molecular Science Computing Facility, Environmental and Molecular Sciences Laboratory, which is part of the Pacific Northwest Laboratory, P.O. Box 999, Richland, WA 99352, and is funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multiprogram laboratory operated by Battelle Memorial Institute for the U.S. Department of Energy under contract DE-AC06-76RLO 1830. Contact David Feller, Karen Schuchardt, or Don Jones for further information.
23. Huzinaga, S.; Andzelm, J.; Klobukowski, M.; Radzio-Andzelm, E.; Sakai, E.; Tatewaki, H. Gaussian Basis Sets for Molecular Calculations; Elsevier: Amsterdam, 1984.
24. Bauschlicher, C. W., Jr.; Langhoff, S. R.; Barnes, L. A. J. Chem. Phvs. 1989, 91, 2399-2411.
25. Hehre, W. J.; Radom, L.; Schleyer, P.; Pople, J. A. Ab Initio Molecular Orbital Theory; John Wiley and Sons: New York, 1986.
26. Eaton, D. R.; Buist, R. J.; Sayer, B. G. Can. J. Chem. 1987, 65, 1332-1335.
27. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
28. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
29. London, F. J. Phys. Radium 1937, 8, 397-409.
30. McWeeny, R. Phys. Rev. 1962, 126, 1028-1034.
31. Ditchfield, R. Mol. Phys. 1974, 27, 789-807.
32. Dodds, J. L.; McWeeny, R.; Sadlej, A. J. Mol. Phys. 1980, 41, 1419-1430.
33. Wolinski, K.; Hilton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251-8265.
34. NMR and the Periodic Table; Harris, R. K., Mann, B. E., Eds.; Academic Press: London, 1978.
35. Perdew, J. P.; Wang, Y. Phys. Rev. B 1992, 45, 13244-13249.
36. Jameson, C. J.; de Dios, A. C. In Nuclear Shieldings and Molecular Structure; Tossell, J. A., Ed.; Kluwer Academic Publishers: Dordrecht, The Netherlands, 1993; Vol. 386.
37. Walstedt, R. E.; Wernick, J. H.; Jaccarino, V. Phys. Rev. 1967, 162, 301-311.
38. Spiess, H. W.; Haas, H.; Hartmann, H. J. Chem. Phys. 1969, 50, 3057-3064.
39. Reynhardt, E. C. J. Phys. C 1974, 7, 4135-4142.
40. Lourens, J. A. J.; Swanepoel, R. Solid State Commun. 1969, 7, 1483-1486.
41. Benedek, G. B.; Englman, R.; Armstrong, J. A. J. Chem. Phys. 1963, 39, 3349-3363.
42. Jameson, C. J. J. Chem. Phys. 1977, 66, 4977-4982. Jameson, C. J.; Osten, H. J. J. Chem. Phys. 1984, 81, 4915-4921, 4288-4292, 4293-4299, 4300-4305. Jameson, C. J.; Osten, H. J. Annu. Rep. NMR Spectrosc. 1986, 17, 1-78.
43. Jameson, C. J. J. Chem. Phys. 1977, 66, 4977-4982. Jameson, C. J.; Osten, H. J. J. Chem. Phys. 1984, 81, 4915-4921, 4288-4292, 4293-4299, 4300-4305. Jameson, C. J.; Osten, H. J. Annu. Rep. NMR Spectrosc. 1986, 17, 1-78.
44. Jameson, C. J. J. Chem. Phys. 1977, 66, 4977-4982. Jameson, C. J.; Osten, H. J. J. Chem. Phys. 1984, 81, 4915-4921, 4288-4292, 4293-4299, 4300-4305. Jameson, C. J.; Osten, H. J. Annu. Rep. NMR Spectrosc. 1986, 17, 1-78.
45. Chesnut, D. B.; Wright, D. W., J. Comput. Chem. 1991, 12, 546-559.
46. Chan, J. C. C.; Au-Yeung, S. C. F. J. Phys. Chem. 1997, 101, 3637-3640.