Facile interconversion of [Cp2(Cl)Hf(SnH3)] and [Cp2(Cl)Hf(μ-H)SnH2]: DFT investigations of hafnocene stannyl complexes as masked stannylenes

Angewandte Chemie - International Edition

Volumn 49, Issue 10, 2010, Pages 1816-1819

  Guihaumé, Julie ^a   Raynaud, Christophe ^a   Eisenstein, Odile ^a   Perrin, Lionel ^b   Marón, Laurent ^b   Tilley, T Don ^c  

^a UNIVERSITÉ DE MONTPELLIER   (France)

^b UNIVERSITÉ DE TOULOUSE   (France)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

Density functional calculations; Elimination; Hafnium; Metallocenes; Stannylenes

Indexed keywords

BOND METATHESIS; DENSITY FUNCTIONAL CALCULATIONS; HAFNOCENE; INTERCONVERSIONS; METALLOCENES; STANNYL COMPLEXES; STANNYLENES;

ORGANOMETALLICS; TIN;

HAFNIUM;

EID: 77749292479     PISSN: 14337851     EISSN: 15213773     Source Type: Journal    
DOI: 10.1002/anie.200906476     Document Type: Article

References (27)

1. A. D. Sadow, T. D. Tilley, J. Am. Chem. Soc. 2003, 125, 7971.
2. R. F. Jordan, D. F. Taylor, J. Am. Chem. Soc. 1989, 111, 778.
3. T. D. Tilley, Acc. Chem. Res. 1993, 26, 22.
4. R. Waterman, Curr. Org. Chem. 2008, 12, 1322.
5. N. R. Neale, T. D. Tilley, J. Am. Chem. Soc. 2002, 124, 3802.
6. N. R. Neale, T. D. Tilley, Tetrahedron 2004, 60, 7247.
7. N. R. Neale, T. D. Tilley, J. Am. Chem. Soc. 2005, 127, 14745.
8. R. Waterman, T. D. Tilley, Angew. Chem. 2006, 118, 2992;
9. Angew. Chem. Int. Ed. 2006, 45, 2926.
10. A. J. Roering, J. J. Davidson, S. N. MacMillan, J. M. Tanski, R. Waterman, Dalton Trans. 2008, 4488.
11. E. L. Werkema, R. A. Andersen, A. Yahia, L. Maron, O. Eisenstein, Organometallics 2009, 28, 3173.
12. [20] is used for Gibbs enthalpy (to correct gasphase calculation of entropy).
13. C. Raynaud, L. Perrin, L. Maron, Organometallics 2006, 25, 3143.
14. SnII S. Lachaize, S. Sabo-Etienne, Eur. J. Inorg. Chem. 2006, 11, 2115;
15. G. I. Nikonov, Adv. Organomet. Chem. 2005, 53, 217.
16. 4 in which the tin atoms are bridged by one of the hydrogen atoms. G. Trinquier, J. Am. Chem. Soc. 1991, 113, 144.
17. M.J. Frisch et al., Gaussian 03 revision C.02, Gaussian, Inc., Wallingford CT, 2004. See the Supporting Information
18. a) A. D. Becke, J. Chem. Phys. 1993, 98, 5648;
19. b) K. Burke, J. P. Perdew, Y. Yang, Electronic Density Functional Theory: Recent Progress and New Directions (Eds. : J. F. Dobson, G. Vignale, M. P. Das), Plenum, Press, New York, 1998.
20. a) A. Bergner, M. Dolg, W. Küchle, H. Stoll, H. Preuss, Mol. Phys. 1993, 80, 1431;
21. b) G. Trinquier, J. Chem. Soc. Faraday Trans. 1993, 89, 775;
22. c) D. Andrae, U. Haüssermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta 1990, 77, 123;
23. d) J. M. L. Martin, A. Sundermann, J. Chem. Phys. 2001, 114, 3408;
24. e) L. Maron, C. Teichtel, Chem. Phys. 1998, 237, 105.
25. P. C. Hariharan, J. A. Pople, Theor. Chim. Acta 1973, 28, 213.
26. K. Fukui, J. Phys. Chem. 1970, 74, 4161.
27. Y. Okuno, Chem. Eur. J. 1997, 3, 210.