H-D spin-spin coupling in stretched molecular hydrogen complexes of osmium(II): Density functional studies of JHD

Journal of the American Chemical Society

Volumn 118, Issue 15, 1996, Pages 3753-3756

  Bacskay, George B ^a   Bytheway, Ian ^a   Hush, Noel S ^a,b  

^a UNIVERSITY OF SYDNEY   (Australia)

^b UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

METAL COMPLEX; OSMIUM DERIVATIVE;

ARTICLE; COMPUTER SIMULATION; DRUG STRUCTURE; ELECTRON SPIN RESONANCE; SPIN LABELING; THEORY;

EID: 0029994287     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja953611d     Document Type: Article

References (32)

1. Earl, K. A.; Jia, G.; Maltby, P. A.; Morris, R. H. J. Am. Chem. Soc. 1991, 113, 3027.
2. Heinekey, D. M.; Oldham, W. J., Jr. Chem. Rev. 1993, 93, 913.
3. Klooster, W. T.; Koetzle, T. F.; Guochen, J.; Fong, T. P.; Morris, R. H ; Albinati, A. J. Am. Chem. Soc. 1994, 116, 7677.
4. Desrosiers, P. J.; Cai, L.; Lin, Z.; Richards, R.; Halpern, J. J. Am. Chem. Soc. 1991, 113, 4173.
5. McConnell, H. M. J. Chem. Phys 1956, 24, 460.
6. Pople, J. A.; Santry, D. P. Mol. Phys. 1963, 8, 1.
7. Barfield, M.; Collins, M. J.; Gready, J E.; Sternhell, S ; Tansey, C. W. J. Am. Chem. Soc. 1989. 111, 4285 and references cited therein.
8. Bacskay, G. B. Chem. Phys. Lett. 1995, 242, 507.
9. Craw, J. S.; Bacskay, G. B.; Hush, N. S. J Am Chem. Soc 1994, 116, 5937.
10. Bytheway, I.; Craw, J. S.; Bacskay, G. B.; Hush, N. S. In Taube Insights: From Electron Transfer Reactions to Modern Inorganic Chemistry: Iseid, S.; Ed.; American Chemical Society: Washington. in press.
11. Bytheway, I.; Bacskay, G. B.; Hush, N. S J. Phys. Chem. In press
12. Malkin, V G.; Malkina, O. L.; Salahub, D. R Chem. Phys. Lett 1994, 221, 91.
13. Malkin, V G.; Malkina, O. L.; Salahub, D. R . Eriksson, L In Density Functional Theory. A Tool for Chemistry: Politzer, P ; Seminario, J.; Eds.; Elsevier: Amsterdam, 1995.
14. Guest, M. F.; Saunders, V. R.; Overill, R. E Mol. Phys. 1978, 35, 427.
15. Schulman, J. M.; Lee, W. S. J. Chem. Phys. 1980, 73, 1350.
16. Harris, R. K. Nuclear Magnetic Resonance Spectroscopy: A Physicochemical View; Pitman: London, 1983.
17. Pople, J. A.; McIver, J W.; Ostlund, N. S. Chem. Phys. Lett. 1967, 1, 465.
18. Pople, J. A.; McIver, J. W.; Ostlund, N. S. J. Chem. Phys. 1968, 49, 2960.
19. Pople, J. A.; McIver, J. W.; Ostlund, N. S. J. Chem. Phys. 1968, 49, 2965.
20. Kowalewski, J.; Laaksonen, A.; Roos, B.; Siegbahn, P. J. Chem. Phys. 1979, 71, 2896.
21. (a) Igel-Mann, G.; Stoll, H.; Preuss, H. Mol. Phys. 1988, 65, 1321.
22. (b) Andrae, D.; Häussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chem. Acta 1990, 77, 123.
23. Huzinaga, S. J. Chem. Phys. 1965, 42, 1293.
24. (a) Becke, A. D. Phys. Rev. A 1988, 38, 3098.
25. (b) Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
26. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
27. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B G.; Robb, M. A.; Cheeseman, J. R.; Keith, T A.; Petersson, G A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Peng, C. Y.; Ayala, P. Y.; Chen, C.; Wong, M. W.; Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M ; Gonzalez, C.; and Pople, J. A.; Gaussian 94, Revision B 3; Gaussian Inc.: Pittsburgh, PA, 1995.
28. Li, Z.-W.; Taube, H. J. Am. Chem. Soc. 1991, 113, 8946.
29. Harman, W. D.; Taube, H. J. Am. Chem. Soc. 1990, 112, 2261.
30. Wimmet, T. F. Phys. Rev. 1953, 51, 476.
31. Gerloch, M.; Slade, R. C. Ligand Field Parameters; Cambridge University Press: Cambridge, 1973.
32. Lever, A. B. P. Inorganic Electronic Spectroscopy; Elsevier: Amsterdam, 1984.