Solid-state NMR and density functional investigation of carbon-13 shielding tensors in metal-olefin complexes

Journal of Physical Chemistry A

Volumn 101, Issue 47, 1997, Pages 8908-8913

  Havlin, Robert ^a   McMahon, Michael ^a   Srinivasan, Ranjani ^a   Le, Hongbiao ^a,b   Oldfield, Eric ^a  

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

^b ETH ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; MATHEMATICAL MODELS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; OLEFINS; PROBABILITY; VISCOSITY MEASUREMENT;

BAYESIAN PROBABILITY METHOD; CHEMICAL SHIFTS; HERZFELD BERGER EQUATION;

ORGANOMETALLICS;

EID: 0031276950     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp972058e     Document Type: Article

References (39)

1. Ernst, R. R.; Bodenhausen, G.; Wokaun, A. Principles of Nuclear Magnetic Resonance in One and Two Dimensions; Clarendon Press: Oxford, England, 1987.
2. Tossell, J. A., Ed. Nuclear Magnetic Shieldings and Molecular Structure NATO ASI Series C, Kluwer: Dordrecht, 1993; Vol. 386.
3. Ditchfield, R. Mol. Phys. 1974, 27, 789-807.
4. Wolinski, K.; Hinton, J. F.; Pulay, P. J. Am. Chem. Soc. 1990, 112, 8251-8260.
5. Schindler, M.; Kutzelnigg, W. J. Chem. Phys. 1982, 76, 1919-1933.
6. Malkin, V. G.; Malkina, O. L.; Casida, M. E.; Salahub, D. R. J. Am. Chem. Soc. 1994, 116, 5898-5908.
7. Schreckenbach, G.; Ziegler, T. J. Phys. Chem. 1995, 99, 606-611.
8. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Repiogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzalez, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart J. J. P.; Pople, J. A. Gaussian, Inc.: Pittsburgh, PA, 1994.
9. Oldfield, E. J. Biomol. NMR 1995, 5, 217-225.
10. Oldfield, E.; Keniry, M. A.; Shinoda, S.; Schramm, S.; Brown, T. L.; Gutowsky, H. S. J. Chem. Soc., Chem. Commun. 1985, 791-793.
11. Kaupp, M.; Malkin, V. G.; Malkina, O. L.; Salahub, D. R. Chem. Eur. J. 1996, 2, 24-30.
12. Zilm, K. W.; Conlin, R. T.; Grant, D. M.; Michl, J. J. Am. Chem. Soc. 1980, 102, 6672-6676.
13. Zilm, K. W.; Beeler, A. J.; Grant, D. M.; Michl, J.; Chou, T.-C.; Allred, E. L. J. Am. Chem. Soc. 1981, 103, 2119-2120.
14. Wallraff, G. M. Thesis, The University of Utah, 1985.
15. Chatt, J.; Duncanson, L. A. J. Chem. Soc. 1953, 2939-2947.
16. Dewar, M. J. S. Colloque international sur les réarrangements moléculaires et l'inversion de Walden; Montpelier, 1950.
17. Dewar, M. J. S. Bull. Soc. Chim. Fr. C 1951, 18, 71-79.
18. Haight, H. L.; Doyle, J. R.; Baenziger, N. C.; Richards, G. F. Inorg. Chem. 1963, 2, 1301-1303.
19. Albinati, A.; Meille, S. V.; Carturan, G. J. Organomet. Chem. 1979, 182, 269-274.
20. Kutzelnigg, W.; Fleischer, U.; Schindler, M. in NMR Basic Principles and Progress, Springer-Verlag: New York, 1991; Vol. 23, pp 165-262.
21. Malkin, V. G.; Malkina, O. L., Eriksson, L. A., Salahub, D. R. In Theoretical and Computational Chemistry; Politzer, P., Seminario, J. M., Eds.; Elsevier: Amsterdam, 1994; Vol. 1.
22. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 787-789.
23. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 787-789.
24. Dunning, T. H., Jr., Hay, P. J. In Modern Theoretical Chemistry; Plenum: New York, 1976, pp 1-28.
25. Boeyens, J. C. A.; Denner, L.; Orchard. S. W.; Rencken, I.; Rose, B. G. S. Afr. J. Chem. 1986, 39, 229-232.
26. Eller, P. G.; Ryan, R. R.; Schaeffer, R. O. Cryst. Struct. Commun. 1977, 6, 163-166.
27. Syed, A.; Stevens, E. D.; Cruz, S. G. Inorg. Chem. 1984, 23, 3673-3674.
28. Herzfeld, J.; Berger, A. E. J. Chem. Phys. 1980, 73, 6021-6030.
29. Jameson, K. J.; Jameson, C. J. Chem. Phys. Lett. 1987, 134, 461-466.
30. Buehl, M. Chem. Phys. Lett. 1997, 267, 251-257.
31. Chan, J. C. C.; Au-Yeung, S. C. F. J. Phys. Chem. 1997, 101, 3637-3640. Godbout, N.; Oldfield, E. J. Am. Chem. Soc. In press.
32. Chan, J. C. C.; Au-Yeung, S. C. F. J. Phys. Chem. 1997, 101, 3637-3640. Godbout, N.; Oldfield, E. J. Am. Chem. Soc. In press.
33. Havlin, R. H.; Godbout, N.; Salzmann, R.; Wojdelski, M.; Arnold, W.; Schulz, C.; Oldfield, E. Unpublished results.
34. Havlin, R.; Godbout, N.; Oldfield, E. Unpublished results.
35. Cheeseman, J. R.; Trucks, G. W.; Keith, T. A.; Frisch, M. J. J. Chem. Phys. 1996, 104, 5497-5509.
36. Tokuhiro, T.; Fraenkel, G. J. Am. Chem. Soc. 1969, 91, 5005-5013. Spiesecke, H.; Schneider, W. G. Tetrahedron Lett. 1961, 14, 468-472.
37. Tokuhiro, T.; Fraenkel, G. J. Am. Chem. Soc. 1969, 91, 5005-5013. Spiesecke, H.; Schneider, W. G. Tetrahedron Lett. 1961, 14, 468-472.
38. Jarvis, J. A. J.; Kilbourn, B. T.; Owston, P. G. Acta Crystallogr., Sect B 1971, 27, 366-372.
39. Duncan, T. M. A Compilation of Chemical Shift Anisotropies; Farragut Press: Chicago, Illinois, 1990.