Ab initio calculations of Co shielding in model complexes

International Journal of Molecular Sciences

Volumn 3, Issue 8, 2002, Pages 873-887

  Moore, Elaine A ^a  

^a OPEN UNIVERSITY   (United Kingdom)

Author keywords

Ab initio calculations; DFT; NMR shielding; NO

Indexed keywords

COBALT; LIGAND; NITRIC OXIDE;

AB INITIO CALCULATION; ARTICLE; CHEMICAL BOND; COMPLEX FORMATION; DENSITY FUNCTIONAL THEORY; MOLECULAR MODEL; NUCLEAR MAGNETIC RESONANCE;

EID: 3242705895     PISSN: 14220067     EISSN: None     Source Type: Journal    
DOI: 10.3390/i3080873     Document Type: Article

References (40)

1. Chan, C.C.; Au-Yeung, S. C. F. In Annual Reports on NMR Spectroscopy; Webb, G. A., Ed.; Academic Press, London, SanDiego, 2000; vol.41, pp 1-54.
2. Ramsey, N. F. Magnetic Shielding of Nuclei in Molecules. Phys. Rev. 1950, 78, 699-703.
3. Freeman, R.; Murray, G. R.; Richards, R. E. Cobalt nuclear resonance spectra. Proc. Roy. Soc. A 1957, 242, 455-466.
4. Juranić, N. Inorg. Chem. 1980, 19, 1093.
5. 6 complexes. J. Am. Chem. Soc. 1988, 110, 8341.
6. Bramley, R.; Brorson, M.; Sargenson, A. M.; Schäffer, C. F.; J. Am. Chem. Soc. 1985, 107, 2780.
7. Mason, J. Patterns of Nuclear Magnetic Shielding of Transition-Metal Nuclei. Chem. Rev. 1987, 87, 1299-1312.
8. 59Co NMR shielding using the hard and soft acid-base concept. J. Chem. Soc. Faraday Trans. 1996, 92, 1121-1128.
9. Gauss, J. J. Chem. Phys. 1993, 99, 3629.
10. Bouman, T. D.; Hansen, Aa. E. NMR shielding calculations beyond coupled Hartree-Fock: second order correlation effects in localised-orbital/local-origin calculations of molecules containing phosphorus. Chem. Phys. Lett. 1990, 175, 292-298.
11. Van Wüllen, C.; Kutzelnigg, W. Calculation of nuclear magnetic resonance shieldings and magnetic susceptibilities using multiconfiguration Hartree-Fock wave functions and local gauge origins. J. Chem. Phys. 1996, 104, 2330-2337.
12. 59Co NMR shielding parameters of hexacoordinated diamagnetic Co(III) complexes. J. Mol. Struct. (THEOCHEM) 1996, 365, 125-130.
13. Malkin, V. G.; Zhidomorov, G. M. Zh. Strukt. Khim. 1988, 29, 32.
14. Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1993, 204, 80.
15. Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1993, 204, 87.
16. Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J. Am. Chem. Soc. 1994, 116, 5898.
17. Perdew, J. P., Phys. Rev. B 1986, 33, 8822.
18. Schäfer, A. J. Chem. Phys. 1992, 97, 2571.
19. Wachters, A. J. H., J. Chem. Phys. 1970, 52, 1033.
20. Kutzelnigg, W.; Fleischer, U.; Schindler, M.; NMR: Basic Principles and Progress 1990, 23, 165.
21. Lamphun, B. N.; Webb, G. A. J. Mol. Struct. (THEOCHEM) 1983, 104, 191.
22. 59Co NMR shielding constants of hexacoordinated diamagnetic Co(III) complexes using DFT-IGLO and DFT-GIAO methods. J. Mol. Struct. (THEOCHEM) 1997, 393, 93-96.
23. Gaussian 94, M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrewski, J. V. Ortiz, J. B. Foresman, J. Ciolowski, B. B. Stefanov, A. Nanayakkara, M. Challacombe, C. Y. Peng, P.Y. Ayala, W. Chen, M.W. Womg, 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.
24. 59Co Chemical Shielding Tensors Using Gauge-Including Atomic Orbitals. J. Phys. Chem. A, 1997, 101, 3637-3640.
25. Godbout, N.; Oldfield, E. Density Functional Study of Cobalt-59 Nuclear Magnetic resonance Chemical Shifts and Shielding Tensor Elements in Co(III) Complexes. J. Am. Chem. Soc. 1997, 119, 8065-8069.
26. Wachters, A. J. H. J. Chem. Phys. 1970, 52, 1033.
27. Wachters, A. J. H. IBM Tech. Rept., 1969 RJ584. 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, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institue for the U.S. Department of Energy under contract DE-AC06 76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
28. Schrechenbach, G., J. Chem. Phys. 1990, 110, 11936.
29. 59Co Solid-State NMR Study of the Chemical Shielding Property and Electronic Interaction in the Metalloporphyrin System. J. Am. Chem. Soc. 2000, 122, 6468-6475.
30. Maclean, A. D.; Chandler, G. S. J. J. Chem. Phys. 1993, 98, 5648.
31. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650.
32. Hay, P. J. J. Chem. Phys. 1977, 66, 4377.
33. 59Co Solid-State NMR study of the Second-Sphere Interaction in Polyammonium Macrocycles Cobalt Cyanide Supercomplexes. J. Am. Chem. Soc. 1999, 121, 1030.
34. Jameson, C. J.; Rehder, D.; Hoch, M. J. Am. Chem. Soc. 1987, 109, 2589-2594
35. 15N Nuclear Magnetic Resonance Shift Tensors of Bent Nitrosyl Complexes with N-Substituted Salicylideneiminate Coligands; the Shift tensor as a Criterion of MNO Bond Angle. J. Chem. Soc. Dalton Trans. 1992, 3125-3131.
36. Gaussian 98, Revision A.7, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, V. G. Zakrzewski, J. A. Montgomery, Jr., R. E. Stratmann, J. C. Burant, S. Dapprich, J. M. Millam, A. D. Daniels, K. N. Kudin, M. C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G. A. Petersson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W.Wong, J. L. Andres, C. Gonzalez, M. Head-Gordon, E. S. Replogle, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1998.
37. A. Schafer, H. Horn and R. Ahlrichs, J. Chem. Phys. 1992, 97 2571. Basis sets were obtained from the Extensible Computational Chemistry Environment Basis Set Database, Version 9/11/00, 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, Washington 99352, USA, and funded by the U.S. Department of Energy. The Pacific Northwest Laboratory is a multi-program laboratory operated by Battelle Memorial Institue for the U.S. Department of Energy under contract DE-AC06 76RLO 1830. Contact David Feller or Karen Schuchardt for further information.
38. Mingos, D. M. P., Inorg. Chem. 1973, 12, 1209.
39. Duffin, P. A.; Larkworthy, L. F.; Mason, J.; Stephens, A. N.; Thompson, R. M. Ligand Field Effects in the Nuclear Magnetic Shielding of Nitrogen-15 and Cobalt-59 in Bent Nitrosyl Complexes of Cobalt(III). Inorg. Chem. 1987, 26, 2034-2040.
40. 12 Models. Organometallics 2001, 20, 550.