Influence of different ligands X- (X = F, Cl, Br, I, NO 2, CN) on the rate and mechanism for methane activation by PtCl 2X2 in aqueous solution. A density functional theory study

Organometallics

Volumn 26, Issue 9, 2007, Pages 2277-2284

  Zhu, Hongjuan ^a   Ziegler, Tom ^a  

^a UNIVERSITY OF CALGARY   (Canada)

Author keywords

[No Author keywords available]

Indexed keywords

CATALYST ACTIVITY; CHEMICAL ACTIVATION; DENSITY FUNCTIONAL THEORY; FREE ENERGY; LIGANDS; METHANE;

FREE ENERGY BARRIERS; METHANE ACTIVATION; MOLAR MIXTURE;

PLATINUM COMPOUNDS;

EID: 34248366975     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om061035w     Document Type: Article

References (29)

1. Gol'dshleger, N. F.; Tyabin, M. B.; Shilov, A. E.; Shteinman, A. A. Zh. Fiz. Khim. (Engl. Transl.) 1969, 43, 1222.
2. Gol'dshleger, N. F.; Es'kova, V. V.; Shilov, A. E.; Shteinman, A. A. Zh. Fiz. Khim. (Engl. Transl.) 1972, 46, 785.
3. (a) Horvath, I. T.; Cook, R. A.; Millar, J. M.; Kiss, G. Organometallics 1993, 12, 8.
4. (b) Basickes, N.; Hogan, T. E.; Sen, A. J. Am. Chem. Soc. 1996, 118, 13111.
5. (a) Freund, M. S.; Labinger, J. A.; Lewis, N. S.; Bercaw, J. E. J. Mol. Catal. A: Chem. 1994, 87, L11.
6. (b) Rostovtsev, V. V.; Henling, L. M.; Labinger, J. A.; Bercaw, J. E. Inorg. Chem. 2002, 41, 3608.
7. (a) Chem. Rev. 2001, 101, 953 and references therein.
8. (b) Stahl, S.S.; Labinger, J. A.; Bercaw, J. E. Angew. Chem., Int. Ed. 1998, 37, 2180.
9. (c) Labinger, J. A.; Bercaw, J. E. Nature 2002, 417, 507.
10. (a) Procelewska, J.; Zahl, A.; Eldik, R. V.; Zhong, H. A.; Labinger, J. A.; Bercaw, J. E. Inorg. Chem. 2002, 41, 2808.
11. (b) Jensen, M. P.; Wick, D. D.; Reinartz, S.; White, P. S.; Templeton, J. L.; Goldberg, K. I. J. Am. Chem. Soc. 2003, 125, 8614.
12. (a) Johansson, L.; Tilset, M.; Labinger, J. A.; Bercaw, J. E. J. Am. Chem. Soc. 2002, 122, 10846.
13. (b) Heyduk, A. F.; Driver, T. G.; Labinger, J. A.; Bercaw, J. E. J. Am. Chem. Soc. 2004, 126, 15034.
14. (c) Heyduk, A. F.; Labinger, J. A.; Bercaw, J. E. J. Am. Chem. Soc. 2003, 125, 6366.
15. Zhu, H.; Ziegler, T. J. Organomet. Chem. 2006, 691, 4486.
16. Gol'dshleger, N. F.; Shteinman, A. A. React. Kinet. Catal. Lett. 1977, 6, 43.
17. Becke, A. Phys. Rev. A 1988, 38, 3098.
18. Perdew, J. P. Phys. Rev. B 1986, 34, 7406.
19. Perdew, J. P. Phys. Rev. B 1986, 33, 8822.
20. te Velde, G.; Bickelhaupt, F. M.; Baerends, E. J.; van Gisbergen, S.; Guerra, C. F.; Snijders, J. G.; Ziegler, T. J. Comput. Chem. 2001, 22, 931.
21. Ziegler, T.; Tschinke, V.; Baerends, E. J.; Snijders, J. G.; Ravenek, W. J. Phys. Chem. 1989, 93, 3050.
22. McQuarrie, D. A. Statistical Thermodynamics; Harper: New York, 1973.
23. Fawcett, W. R. J. Phys. Chem. B 1999, 103, 11181.
24. Klamt, A.; Schuurmann, G. J. Chem. Soc., Perkin. Trans. 2 1993, 799.
25. Pye, C. C.; Ziegler, T. Theor. Chem. Acc. 1999, 101, 396.
26. Dasent, W. E. Inorganic Energetics; Penguin: Middlesex, U.K., 1970.
27. Wertz, D. H. J. Am. Chem. Soc. 1980, 102, 5316.
28. Lide, D. R. CRC Handbook of Chemistry and Physics, 76th ed.; CRC Press: New York, 1995.
29. Mitoraj, M.; Zhu, H.; Michalak, A.; Ziegler, T. J. Org. Chem. 2006, 71, 9208.