A density functional study of [Fe(PR3)4H3]+ isomers: Comparing model compounds (R = CH) with real molecules (R = CH3)

Chemistry - A European Journal

Volumn 3, Issue 6, 1997, Pages 881-886

  Jacobsen, Heiko ^a   Berke, Heinz ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

Density functional calculations; Iron; Ligand effects; Molecular modeling; Phosphorus

Indexed keywords

EID: 0030944754     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.19970030608     Document Type: Article

References (49)

1. E. L. Muetterties, Acc. Chem. Res. 1970, 3, 266.
2. E. L. Muetterties, Inorg. Chem. 1965, 4, 769.
3. a) F. N. Tebbe, P. Meakin, J. P. Jesson, E. L. Muetterties, J. Am. Chem. Soc. 1970, 92, 1068;
4. b) P. Meakin, L. J. Guggenberger, J. P. Jesson, D. H. Gerlach, F. N. Tebbe, W. G. Peet, E. L. Muetterties, ibid. 1970, 92, 3482;
5. c) P. Meakin, E. L. Muetterties, F. N. Tebbe, J. P. Jesson, ibid. 1971, 93, 4701;
6. d) P. Meakin, E. L. Muetterties, J. P. Jesson, ibid. 1973, 95, 75.
7. P. G. Jessop, R. H. Morris, Coord. Chem. Rev. 1992, 121, 155.
8. For examples and references, see ref. [7].
9. 2 ligands, ref. [7].
10. D. G. Gusev, R. Hübener, P. Burger, O. Orama, H. Berke, J. Am. Chem. Soc. 1997, in press.
11. a) T. Ziegler, Pure. Appl. Chem. 1991, 28, 1271;
12. b) T. Ziegler, Chem. Rev. 1991, 91, 651;
13. c) T. Ziegler, Can. J. Chem. 1995, 73, 743.
14. For a compilation, see ref. [23a].
15. Z. Lin, M. B. Hall, J. Am. Chem. Soc. 1992, 114, 2928.
16. S. J. Vosko, M. Wilk, M. Nussair, Can. J. Phys. 1980, 58, 1200.
17. a) A. Becke, J. Chem. Phys. 1986, 84, 4524;
18. b) A. Becke, ibid. 1988, 88, 1053;
19. c) A. Becke, Phys. Rev. 1988, A38, 3098.
20. a) J. P. Perdew, Phys. Rev. 1986, B33, 8822;
21. b) J. P. Perdew, ibid. 1986, B34, 7406.
22. a) E. J. Baerends, D. E. Ellis, P. E. Ros, Chem. Phys. 1973, 2, 41;
23. b) G. teVelde, E. J. Baerends, J. Comp. Phys. 1992, 99, 84.
24. a) E. J. Baerends, N. Rozendaal, NATO Adv. Study Inst. Ser. 1986, C176, 159;
25. b) T. Ziegler, ibid. 1991, C378, 367.
26. F. L. Hirshfeld, Theor. Chim. Acta 1977, 44, 129.
27. a) F. Maseras, M. Duran, A. Lledós, J. Bertrán, J. Am. Chem. Soc. 1991, 113, 2879;
28. b) F. Maseras, M. Duran, A. Lledós, J. Bertrán, ibid. 1992, 114, 2922.
29. 3 complexes (Table 3) supports the notion that the former ligand is the stronger σ donor.
30. C. A. Tolman, Chem. Rev. 1977, 77, 313.
31. Formal oxidation numbers and partial charges, obtained by quantum mechanical calculations, are both important but fundamentally different concepts, which have their advantages as well as limitations. For short comments and further literature, see ref. [21].
32. a) M. Kaupp, H. G. v. Schnering, Angew. Chem. 1995, 107, 1076; Angew. Chem. Int. Ed. Engl. 1995, 34, 986;
33. a) M. Kaupp, H. G. v. Schnering, Angew. Chem. 1995, 107, 1076; Angew. Chem. Int. Ed. Engl. 1995, 34, 986;
34. b) J. P. Snyders, ibid. 1995, 107, 1076 and 1995, 34, 986.
35. b) J. P. Snyders, ibid. 1995, 107, 1076 and 1995, 34, 986.
36. a) G. J. Kubas, Acc. Chem. Res. 1988, 21, 120;
37. b) G. J. Kubas, Comments Inorg. Chem. 1988, 7, 15.
38. a) J. Li, R. M. Dickson, T. Ziegler, J. Am. Chem. Soc. 1995, 117, 11482;
39. b) J. Li, T. Ziegler, Organometallics 1996, 15, 3844.
40. D. G. Gusev, D. Nietlispach, I. L. Eremenko, H. Berke, Inorg. Chem. 1993, 32, 3628.
41. -1, was established by fixing the angles -H-Fe-H at 72°, under the somewhat unreasonable assumption that all five equatorial ligands take on the angular arrangement of a regular pentagon. If this restriction is lifted, the two mechanisms mentioned above should become identical.
42. For classical work on seven-and eight-coordination, compare ref. [27]. A good textbook treatment of molecular rearrangements can be found in ref. [28].
43. a) J. L. Hoard, J. V. Silverton, Inorg. Chem. 1963, 2, 235;
44. b) E. L. Muetterties, C. M. Wright, Quart. Rev. 1967, 21, 109;
45. c) S. L. Lippard, Prog. Inorg. Chem. 1967, 8, 109;
46. d) E. L. Muetterties, L. J. Guggenberger, J. Am. Chem. Soc. 1974, 96, 1748;
47. e) J. K. Burdett, R. Hoffmann, R. C. Fay, Inorg. Chem. 1978, 17, 2553.
48. K. F. Purcell, J. C. Kotz, Inorganic Chemistry, Holt-Saunders, Japan, 1985, pp. 756.
49. H. Jacobsen, H. Berke, unpublished results.