Density functional computations of transition metal nmr chemical shifts: Dramatic effects of hartree-fock exchange

Chemical Physics Letters

Volumn 267, Issue 3-4, 1997, Pages 251-257

  Bühl, Michael ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0031581972     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(97)00095-X     Document Type: Article

References (35)

1. [1] V.G. Malkin, O.L. Malkina, M.E. Casida and D.R. Salahub, J. Am. Chem. Soc. 116 (1994) 5898.
2. [2] G. Schreckenbach and T. Ziegler, J. Chem. Phys. 99 (1995) 606.
3. [3] A.M. Lee, N.C. Handy and S.M. Colwell, J. Chem. Phys. 103 (1995) 10095.
4. [4] G. Rauhut, S. Puyear, K. Wolinski and P. Pulay, J. Phys. Chem. 100 (1996) 6130.
5. [5] J.R. Cheeseman, G.W. Trucks, T.A. Keith and M.J. Frisch, J. Chem. Phys. 104 (1996) 5497.
6. [6] R.G. Parr and W. Yang, Density Functional Theory of Atoms and Molecules (Academic Press, Oxford, 1989).
7. [7] V. Jonas and W. Thiel, J. Chem. Phys. 105 (1996) 3636.
8. [8] T. Ziegler, Can. J. Chem. 73 (1995) 743.
9. [9] M. Kaupp, V.G. Malkin, O.L. Malkina and D.R. Salahub, Chem. Phys. Lett. 235 (1995) 382.
10. [10] M. Kaupp, V.G. Malkin, O.L. Malkina and D.R. Salahub, J. Am. Chem. Soc. 117 (1995) 1851.
11. [11] M. Kaupp, Chem. Eur. J. 2 (1996) 194.
12. [12] M. Kaupp, Chem. Ber. 129 (1996) 527.
13. [13] M. Kaupp, J.C.S. Chem. Comm. (1996) 1141.
14. [14] Y. Ruiz-Morales, G. Schreckenbach and T. Ziegler. J. Phys. Chem. 100 (1996) 3359.
15. [15] M. Bühl, O.L. Malkina and V.G. Malkin, Helv. Chim. Acta 79 (1996) 742.
16. [16] M. Bühl, Organometallics, in press.
17. [17] 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. Zakrzewski, J.V. Ortiz, J.B. Foresman, 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.J.P. Stewart, M. Head-Gordon, C. Gonzales and J.A. Pople, Gaussian 94 (Gaussian, Inc., Pittsburgh PA, 1995).
18. [18] A.D. Becke, Phys. Rev. A 38 (1988) 3098.
19. [19] J.J. Perdew, in: P. Ziesche and H. Eischrig, ed., Electronic Structure of Solids (Akademie Verlag, Berlin, 1991).
20. [20] J.P. Perdew and Y. Wang, Phys. Rev. B 45 (1992) 13244.
21. [21] A.D. Becke, J. Chem. Phys. 98 (1993) 5648.
22. [22] C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 (1988) 785.
23. [23] A.J.H. Wachters, J. Chem. Phys. 52 (1970) 1033.
24. [24] P.J. Hay, J. Chem. Phys. 66 (1977) 4377.
25. [25] S. Huzinaga and M. Klobukowski, J. Mol. Struct. 167 (1988) 1.
26. [26] W. Kutzelnigg, U. Fleischer and M. Schindler, in: P. Diehl, E. Fluck, H. Günther, R. Kosfeld and J. Seelig, eds., NMR Basic Principles and Progress, Vol. 23 (Springer, Berlin, 1990) p. 165.
27. [27] C.W. Bauschlicher, S.P. Walch and H. Partridge, J. Chem. Phys. 76 (1982) 1033.
28. [28] A. Höllwarth, M. Böhme, S. Dapprich, A.W. Ehlers, A. Gobbi, V. Jonas, K.F. Köhler, R. Stegmann, A. Veldkamp and G. Frenking, Chem. Phys. Lett. 208 (1993) 237.
29. [29] R. Ahlrichs, M. Bär, M. Häser, H. Horn and C. Kölmel, Chem. Phys. Lett. 162 (1989) 165.
30. [30] O. Treutler and R. Ahlrichs, J. Chem. Phys. 102 (1995) 346.
31. [31] B.E. Mann, in: P. Laszlo, ed., NMR of Newly Accessible Nuclei (Academic Press, New York, 1983) p. 301.
32. [32] B.E. Mann, in: P.S. Pregosin, ed., Transition Metal Nuclear Magnetic Resonance (Elsevier, Amsterdam, 1991) p. 77.
33. [33] R. Benn, in: P.S. Pregosin, ed., Transition Metal Nuclear Magnetic Resonance (Elsevier, Amsterdam, 1991) p. 103.
34. [34] M. Koller, Ph.D. Thesis, University of Zürich (1993).
35. [35] E.J. Meier, W. Kozminski, A. Linden, P. Lustenberger and W. v. Philipsborn, Organometallics 15 (1996) 2469.