Free energy calculation of the effects of the fluorinated phosphorus ligands on the C-H and C-C reductive elimination from Pt(IV)

Journal of Molecular Structure: THEOCHEM

Volumn 852, Issue 1-3, 2008, Pages 54-61

  Michel, Carine ^a   Milet, Anne ^a  

^a UNIVERSITÉ JOSEPH FOURIER   (France)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 39749152109     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.12.012     Document Type: Article

References (32)

1. Crabtree R.H. The Organometallic Chemistry of the Transition Metals. 3rd ed. (2001), John Wiley & Sons, New York
2. D Atwood J. Inorganic and Organometallic Reaction Mechanisms. 2nd ed. (1997), Wyley-VCH, New York
3. Collman J.P., Hegedus L.S., Norton J.R., and Finke R.G. Principles and Applications of Organotransition Metal Chemistry (1987), University Science Books, Mill Valley, CA
4. Crumpton-Bregel D.M., and Goldberg K.I. J. Am. Chem. Soc. 125 (2003) 9442 and references therein
5. Procelewska J., Zahl G., Liehr G., van Eldik R., Smythe N.A., Williams B.S., and Goldberg K.I. Inorg. Chem. 44 (2005) 7732
6. Arthur K.L., Wang Q.L., Bregel D.M., Smythe N.A., O'Neill B.A., and Goldberg K.I. Organometallics 24 (2005) 4624 and references therein
7. Lersch M., and Tilset M. Chem. Rev. 105 (2005) 2471 and references therein
8. Bartlett K.L., Goldberg K.I., and Borden W.T. J. Am. Chem. Soc. 122 (2000) 1456
9. Bartlett K.L., Goldberg K.I., and Borden W.T. Organometallics 20 (2001) 2669
10. Michel C., Laio A., Mohamed F., Krack M., Parrinello M., and Milet A. Organometallics 26 (2007) 1241
11. Tolman C.A. J. Am. Chem. Soc. 92 (1970) 2953
12. Tolman C.A. Chem. Rev. 77 (1977) 313
13. Kühl O. Coord. Chem. Rev. 249 (2005) 693 and references therein
14. Wolska D., Prock A., and Giering W.P. Organometallics 19 (2000) 4629 and references therein
15. Rahman Md.M., Liu H.-Y., Eriks K., Prock A., and Giering W.P. Organometallics 8 (1989) 1
16. Fernandez A.L., Wilson M.R., Prock A., and Goering W.P. Organometallics 20 (2001) 3429
17. Laio A., and Parrinello M. M. Proc. Natl. Acad. Sci. USA 99 (2002) 12562
18. Laio A., Rodriguez-Fortea R., Gervasio F.L., Ceccarelli M., and Parrinello M. J. Chem. Phys. B 109 (2005) 6714
19. CP2K, http://cp2k.berlios.de (2000-2005)
20. VandeVondele J., Krack M., Mohamed F., Parrinello M., and Chassaing T. J. Hutter J. Comp. Phys. Com. 167 (2005) 103
21. Becke A.D. Phys. Rev. A 38 (1988) 3098
22. Lee C.T., Yang W.T., and Parr R.G. Phys. Rev. B 37 (1988) 785
23. M. Krack, M. Parrinello, in: J. Grotendorst (Ed.), High Performance Computing in Chemistry, vol. 25. NIC series 2004, 29.
24. Goedecker S., Teter M., and Hutter J. J. Phys. Rev. B 54 (1996) 1703
25. 3 cubic box has also been used for some tests calculations.
26. Gaussian 03, Revision B.04, Frisch, M.J. et al.; Gaussian, Inc., Wallingford CT, 2004.
27. Becke A.D. J. Chem. Phys. 98 (1993) 5648
28. Dolg M., Stoll H., Preuss H., and Pitzer R.M. J. Phys. Chem. 97 (1993) 5852
29. Dunning Jr. T.H., and Hay P.J. In: Schaefer III H.F. (Ed). Modern Theoretical Chemistry vol. 3 (1976), Plenum, New York 1-28
30. A set of polarization was used for each atoms Pt, P, C, F and H with the respective values of 0.993, 0.364, 0.75, 1.4 and 0.8.
31. P. Fantucci, S. Polezzo, Sironi, M., Bencini, A.J. Chem. Soc. Dalton Trans 24 (1995) 4121.
32. Fekl U., van Eldik R., and Lovell S. K.I. Goldberg Organometallic 19 (2000) 3535