Ab initio ECP/DFT calculation and interpretation of carbon and oxygen NMR chemical shift tensors in transition-metal carbonyl complexes

Chemistry - A European Journal

Volumn 2, Issue 1, 1996, Pages 24-30

  Kaupp, Martin ^a,b   Malkin, Vladimir G ^c   Malkina, Olga L ^d   Salahub, Dennis R ^e  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

^b UNIVERSITY OF STUTTGART   (Germany)

^c INSTITUTE OF CHEMISTRY   (Slovakia)

^d Comenius University ^*  (Slovakia)

^e UNIVERSITÉ DE MONTRÉAL   (Canada)

Author keywords

Density functional theory; NMR chemical shifts; Pseudopotentials; Relativistic effects; Transition metal complexes

Indexed keywords

CARBONYL COMPLEXES; HEXACARBONYL COMPLEX; LOCALIZED MOLECULAR ORBITALS; NMR CHEMICAL SHIFTS; PSEUDOPOTENTIALS; RELATIVISTIC EFFECTS; SCALAR-RELATIVISTIC EFFECTS; TRANSITION-METAL COMPLEX;

CALCULATIONS; CARBON; CARBONYLATION; CHEMICAL SHIFT; CHROMIUM COMPOUNDS; DENSITY FUNCTIONAL THEORY; METAL COMPLEXES; MOLECULAR ORBITALS; MOLYBDENUM; MOLYBDENUM COMPOUNDS; OXYGEN; RELATIVITY; SHIELDING; TIME VARYING SYSTEMS; TRANSITION METALS; TUNGSTEN; TUNGSTEN COMPOUNDS;

TENSORS;

EID: 0001906561     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.19960020108     Document Type: Article

References (48)

1. For recent overviews, cf.: Nuclear Magnetic Shieldings and Molecular Structure (Ed. J. A. Tossel) Kluwer Academic Publishers, Dordrecht 1993;
2. D. B. Chesnut in Annual Reports on NMR Spectroscopy, Vol. 29, Academic Press, London 1994, pp. 71-122.
3. Cf., e.g.: a) D. A. Brown, J. P. Chester, N. J. Fitzpatrick, I. J. King Inorg. Chem. 1977, 16, 24.
4. b) J. Evans, J. R. Norton, ibid. 1974, 13, 3042.
5. 13C NMR Data for Organometallic Compounds, B. E. Mann, B. F. Taylor, Academic Press, London 1981.
6. M. Kaupp, V. G. Malkin, O. L. Malkina, D. R. Salahub, Chem. Phys. Lett. 1995, 235, 382.
7. a) V. G. Malkin, O. L. Malkina, M. E. Casida, D. R. Salahub J. Am. Chem. Soc. 1994, 116, 5898.
8. b) V. G. Malkin, O. L. Malkina, L. A. Eriksson, D. R. Salahub in Modern Density Functional Theory: A Tool for Chemistry; Theoretical and Computational Chemistry, Vol. 2 (Eds.: J. M. Seminario, P. Politzer) Elsevier, Amsterdam 1995.
9. M. Kaupp, V. G. Malkin, O. L. Malkina, D. R. Salahub, J. Am. Chem. Soc. 1995, 117, 1851;
10. ibid. 1995, 117, 8492.
11. W. Kutzelnigg, U. Fleischer, M. Schindler in NMR - Basic Principles and Progress, Vol. 23, Springer, Heidelberg 1990, p. 165.
12. G. E. Hawkes, K. D. Sales, S. Aime, R. Gobetto, L.-Y. Lian Inorg. Chem. 1991, 30, 1489.
13. J. W. Gleeson, R. W. Vaughan, J. Chem. Phys. 1983, 78, 5384.
14. Cf., e.g.: a) H. Mahnke, R. K. Sheline, H. W. Spiess, J. Chem. Phys. 1974, 61, 55.
15. b) T. H. Walter, L. Reven, E. Oldfield, J. Phys. Chem. 1989, 93, 1320.
16. c) T. H. Walter, A. Thompson, M. Keniry, S. Shinoda, T. L. Brown, H. S. Gutowsky, E. Oldfield, J. Am. Chem. Soc. 1988, 110, 1065, and references therein.
17. E. Oldfield, M. A. Keniry, S. Shinoda, S. Schramm, T. L. Brown, H. S. Gutowsky, J. Chem. Soc. Chem. Commun. 1985, 791.
18. 6 has been calculated at the Hartree-Fock level (J. E. Combariza, M. Barfield, J. H. Enemark, J. C. Facelli, J. Am. Chem. Soc. 1989, 111, 7619).
19. D. R. Salahub, R. Fournier, P. Mlynarski, I. Papai, A. St-Amant, J. Ushio in Density Functional Methods in Chemistry (Eds.: J. K. Labanowski, J. W. Andzelm) Springer, New York 1991, p. 77.
20. A. St-Amant, D. R. Salahub, Chem. Phys. Lett. 1990, 169, 387.
21. A. St-Amant, Thesis, Université de Montréal, 1992.
22. a) M. Dolg, U. Wedig, H. Stoll, H. Preuss, J. Chem. Phys. 1987, 86, 866.
23. b) D. Andrae, U. Häussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 1990, 77, 123.
24. The procedure follows: M. Pelissier, N. Komiha, J. Daudey, J. Comput. Chem. 1988, 9, 298.
25. M. Kaupp, H.-J. Flad, A. Köster, H. Stoll, D. R. Salahub, unpublished results.
26. C. van Wüllen, Int. J. Quant. Chem., in press.
27. J. P. Perdew, Y. Wang, Phys. Rev. B 1992, 45, 13244;
28. J. P. Perdew in Electronic Structure of Solids (Eds.: P. Ziesche, H. Eischrig) Akademie Verlag, Berlin 1991;
29. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh, C. Fiolhais, Phys. Rev. B 1992, 46, 6671.
30. J. M. Foster, S. F. Boys, Rev. Mod. Phys. 1963, 35, 457.
31. A. Bergner, M. Dolg, W. Küchle, H. Stoll, H. Preuss, Mol. Phys. 1993, 80, 1431.
32. A. D. Becke, Phys. Rev. A 1988, 38, 3098;
33. J. P. Perdew, Phys. Rev. B 1986, 33, 8822.
34. J. Li, G. Schreckenbach, T. Ziegler, J. Phys. Chem. 1994, 98, 4838.
35. Cf., e.g.: a) W. Kutzelnigg, C. v. Wüllen, U. Fleischer, R. Franke, T. v. Mourik in ref. [1], p. 141;
36. b) S. P. A. Sauer, I. Paidarova, J. Oddershede, Mol. Phys. 1994, 81, 87;
37. c) J. Gauss, J. Chem. Phys. 1993, 99, 3629;
38. d) K. Ruud, T. Helgaker, R. Kobayashi, P. Jorgensen, K. L. Bak, H. J. Aa. Jensen, ibid. 1994, 100, 8178;
39. e) H. Fukui, T. Baba, H. Matsuda, K. Miura, ibid. 1994, 100, 6608.
40. a) J. Gauss, Chem. Phys. Lett. 1994, 229, 198.
41. b) J. Gauss, J. F. Stanton, J. Chem. Phys. 1995, 103, 3561.
42. A. A. V. Gibson, T. A. Scott, E. Fukushima, J. Magn. Res. 1977, 27, 29.
43. A. J. Beeler, A. M. Orendt, D. M. Grant, P. W. Cutts, J. Michl, K. W. Zilm, J. W. Downing, J. C. Facelli, M. S. Schindler, W. Kutzelnigg, J. Am. Chem. Soc. 1984, 106, 7672.
44. A. K. Jameson, C. J. Jameson, Chem. Phys. Lett. 1987, 134, 461.
45. For example: M. Kaupp, Chem. Eur. J., in press.
46. D. Cozak, I. S. Butler, Can. J. Chem. 1977, 55, 4056.
47. J. P. Hickey, J. R. Wilkinson, L. J. Todd, J. Organomet. Chem. 1979, 179, 159.
48. R. E. Wasylishen, S. Mooibroek, J. B. Macdonald, J. Chem. Phys. 1984, 81, 1057.