Prediction of 195Pt NMR Chemical Shifts by Density Functional Theory Computations: The Importance of Magnetic Coupling and Relativistic Effects in Explaining Trends

Journal of Physical Chemistry A

Volumn 103, Issue 37, 1999, Pages 7535-7543

  Gilbert, Thomas M ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000501506     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp992202r     Document Type: Article

References (34)

1. On sabbatical from the Department of Chemistry and Biochemistry, Northern Illinois University, DeKalb, IL 60115.
2. Pregosin, P. S. Annual Reports on NMR Spectroscopy; Webb, G. A., Ed.; Academic Press: London, 1986; 285-349; Vol. 17.
3. Pidcock, A.; Richards, R. E.; Venanzi, L. M. J. Chem. Soc. A 1968, 1970-1973.
4. Dean, R. R.; Green, J. C. J. Chem. Soc. A 1968, 3047-3050.
5. Goggin, P. L.; Goodfellow, R. J.; Haddock, S. R.; Taylor, B. F.; Marshall, I. R. H. J. Chem. Soc., Dalton Trans. 1976, 459-467.
6. (a) Appleton, T. G.; Hall, J. R.; Ralph, S. F. Inorg. Chem. 1985, 24, 4685-4693.
7. (b) Appleton, T. G.; Hall, J. R.; Ralph, S. F.; Thompson, C. S. M. Inorg. Chem. 1989, 28, 1989-1993.
8. (c) Appleton, T. G.; Bailey, A. J.; Barnham, K. J.; Hall, J. R. Inorg. Chem. 1992, 31, 3077-3082.
9. Koie, Y.; Shinoda, S.; Saito, Y. J. Chem. Soc., Dalton Trans. 1981, 1082-1088.
10. (a) Kaupp, M.; Malkina, O. L.; Malin, V. G.; Pyykkö, P. Chem. - Eur. J. 1998, 4, 118-126.
11. (b) Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Phys. Lett. 1996, 207, 335-345.
12. (a) Wolff, S. K.; Ziegler, T.; van Lenthe, E.; Baerends, E. J. J. Chem. Phys. 1999, 110, 7689.
13. (b) Nakatsuji, H.; Hada, M.; Kaneko, H.; Ballard, C. C. Chem. Phys. Lett. 1996, 255, 195-202.
14. Schreckenbach, G.; Ziegler, T. Int. J. Quantum Chem. 1997, 61, 899 and references therein.
15. (a) Schreckenbach, G.; Ruiz-Morales, Y.; Ziegler, T. J. Chem. Phys. 1996, 104, 8605-8612.
16. (b) Ruiz-Morales, Y.; Schreckenbach, G.; Ziegler, T. J. Phys. Chem. A 1997, 101, 4121-4127.
17. (c) Ruiz-Morales, Y.; Ziegler, T. J. Phys. Chem. A 1998, 102, 3970-3976.
18. (a) Rodriguez-Fortea, A.; Alemany, P.; Ziegler, T. J. Phys. Chem. A, submitted,
19. (b) Hada, M.; Kaneko, H.; Nakatsuji, H. Chem. Phys. Lett. 1996 ,261, 7-12.
20. Amsterdam Density Functional program (ADF 2.3.3); Division of Theoretical Chemistry, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands; http://www.scm.com.
21. Vosko, S. H.; Wilk, L.; Nusair, M. Can. J. Phys. 1980, 58, 1200.
22. Perdew, J. P.; Chevary, J. A.; Vosko, S. H.; Jackson, K. A.; Pederson, M. R.; Singh, D. J.; Fiolhais, C. Phys. Rev. B 1992, 46, 6671.
23. Snijders, J. G.; Baerends, E. J.; Ros, P. Mol. Phys. 1979, 38, 1909.
24. van Lenthe, E. Ph.D. Dissertation, Vrije Universiteit, Amersterdam, 1996.
25. Viewkel is part of the YAeHMOP suite of programs. Landrum, G. A. YAeHMOP: Yet Another extended Huckel Molecular Orbital Package. YAeHMOP is freely available on the WWW at http: overlap.chem.cornell.edu: 8080/yaehmop.html.
26. Wolff, S. K.; Ziegler, T. J. Chem. Phys. 1998, 103, 895-905.
27. Cambridge Crystallographic Database. Allen, F. H.; Kennard, O.; Taylor, R. Acc. Chem. Res. 1983, 16, 146-153.
28. (a) Orpen, A. G.; Brammer, L.; Allen, F. H.; Kennard, O.; Watson, D. G.; Taylor, R. J. Chem. Soc., Dalton Trans. 1989, S1-S83.
29. (b) Allen, F. H.; Kennard, O.; Watson, D. G.; Brammer, L.; Orpen, A. G.; Taylor, R. J. Chem. Soc., Perkin Trans. 2 1987, S1-S19.
30. Ballhausen, C. J. Introduction to Ligand Field Theory, McGraw-Hill: New York, 1962.
31. McGlynn, S. P.; Vanquickenborn, L. G.; Kinoshita, M.; Carroll, D. G. Introduction to Applied Quantum Chemistry; Hotl, Reinhart, and Winston: New York, 1972.
32. The percentages occasionally sum to > 100% due to rounding and neglect of negative contributions.
33. yz orbital is nonbonding, only one transition arises from it. To indicate mis unique behavior, we remove the numerical indicator.
34. 2. This proved artifactual; the spin - orbit Pauli calculations and the ZORA calculations reverse this order, mimicking that of the heavier halide homologues.