Density-functional study of the ground- and excited-spin states of [M2Cl9]3- (M = Mo or W) face-shared dimers: Consequences for structural variation in A3M2Cl9 complexes

Journal of the Chemical Society - Dalton Transactions

Volumn , Issue 23, 1996, Pages 4485-4491

  Stranger, Robert ^a   Macgregor, Stuart A ^a   Lovell, Timothy ^a   McGrady, John E ^a   Heath, Graham A ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 33748389435     PISSN: 03009246     EISSN: None     Source Type: Journal    
DOI: 10.1039/DT9960004485     Document Type: Article

References (41)

1. F. A. Cotton and R. A. Walton, Multiple Bonds between Metal Atoms, 2nd edn., Clarendon Press, Oxford, 1993.
2. F. A. Cotton and D. A. Ucko, Inorg. Chim. Acta, 1972, 6, 161.
3. R. Saillant and R. A. D. Wentworth, Inorg. Chem., 1968, 7, 1606;
4. G. J. Wessel and D. J. W. Ijdo, Acta Crystallogr., 1957, 10, 466;
5. I. E. Grey and P. W. Smith, Aust. J. Chem., 1971, 24, 73.
6. K. R. Dunbar and L. E. Pence, Acta Crystallogr., Sect. C, 1991, 47, 23;
7. W. H. Watson, jun. and J. Waser, Acta Crystallogr., 1958, 11, 689.
8. (a) L. Dubicki, E. R. Krausz, R. Stranger, P. W. Smith and Y. Tanabe, Inorg. Chem., 1987, 26, 2247;
9. (b) R. Stranger, I. E. Grey, I. C. Madsen and P. W. Smith, J. Solid State Chem., 1987, 69, 162;
10. (c) R. Stranger, Chem. Phys. Lett., 1989, 157, 472;
11. (d) R. Stranger, P. W. Smith and I. E. Grey, Inorg. Chem., 1989, 28, 1271;
12. (e) R. Stranger, G. Moran, E. R. Krausz, L. Dubicki, H. Güdel and N. Furer, Inorg. Chem., 1992, 31, 2860;
13. (f) R. Stranger, G. Moran, E. R. Krausz, G. A. Medley and H. Güdel, Inorg. Chem., 1993, 32, 4555;
14. (g) R. Stranger, Inorg. Chem., 1990, 29, 5231;
15. (h) R. Stranger, L. Dubicki and E. R. Krausz, Inorg. Chem., 1996, 35, 418.
16. G. A. Medley and R. Stranger, Inorg. Chem., 1994, 33, 3976.
17. R. H. Summerville and R. Hoffmann, J. Am. Chem. Soc., 1979, 101, 3821.
18. G. A. Heath and J. E. McGrady, J. Chem. Soc., Dalton Trans., 1994, 3767.
19. A. P. Ginsberg, J. Am. Chem. Soc., 1980, 102, 111.
20. H. Jacobsen, H.-B. Kraatz, T. Ziegler and P. M. Boorman, J. Am. Chem. Soc., 1992, 114, 7851.
21. F. A. Cotton and X. Feng, Int. J. Quantum Chem., 1996, 58, 671.
22. T. Lovell, J. E. McGrady, R. Stranger and S. A. Macgregor, Inorg. Chem., 1996, 35, 3079.
23. (a) R. G. Parr and W. Yang, Density-functional Theory of Atoms and Molecules, Clarendon Press, New York, 1989;
24. (b) T. Ziegler, Chem. Rev., 1991, 91, 651.
25. E. J. Baerends, D. E. Ellis and P. Ros, Chem. Phys., 1973, 2, 41;
26. E. J. Baerends, J. G. Snijders, C. A. de Lange and G. Jonkers, Local Density Approximations in Quantum Chemistry and Solid State Physics, eds. J. P. Dahl and J. Avery, Plenum, New York, 1984.
27. P. M. Boerrigter, G. te Velde and E. J. Baerends, Int. J. Quantum Chem., 1988, 33, 87.
28. G. J. Snijders, E. J. Baerends and P. Vernooijs, At. Data Nucl. Data Tables, 1982, 26, 483;
29. P. Vernooijs, G. J. Snijders and E. J. Baerends, Slater Type Basis Functions for the whole Periodic System, Internal Report, Free University of Amsterdam, 1981.
30. J. Krijn and E. J. Baerends, Fit Functions in the HFS-method, Internal Report, Free University of Amsterdam, 1984.
31. E. J. Baerends, D. E. Ellis and P. Ros, Theor. Chim. Acta, 1972, 27, 339.
32. O. Gunnarsson, B. I. Lundquist and J. W. Wilkins, Phys. Rev. B, 1974, 10, 1319; O. Gunnarsson and B. I. Lundquist, 1976, 13, 4274;
33. O. Gunnarsson, M. Johnson and B. I. Lundquist, Phys. Rev. B, 1979, 20, 3136.
34. S. J. Vosko, M. Wilk and M. Nusair, Can. J. Phys., 1980, 58, 1200.
35. L. Versluis and T. Ziegler, J. Chem. Phys., 1988, 88, 322.
36. T. Ziegler, V. Tschinke, E. J. Baerends, J. G. Snijders and W. Ravenek, J. Phys. Chem., 1989, 93, 3050.
37. J. P. Perdew, J. A. Chevary, S. H. Vosko, K. A. Jackson, M. R. Pederson, D. J. Singh and C. Fiolhais, Phys. Rev. B, 1992, 46, 6671.
38. T. Ziegler and L. Fan, J. Chem. Phys., 1991, 95, 7401.
39. P. D. Lyne and D. M. P. Mingos, J. Chem. Soc., Dalton Trans., 1995, 1635;
40. K. H. Moock, S. A. Macgregor, G. A. Heath, S. Derrick and R. T. Boere, J. Chem. Soc., Dalton Trans., 1996, 2067.
41. T. Ziegler, NATO ASI., Ser. C, 1992, 378, 367.