Theoretical investigation into the mechanism of reductive elimination from bimetallic palladium complexes

Inorganic Chemistry

Volumn 50, Issue 14, 2011, Pages 6449-6457

  Ariafard, Alireza ^a,b   Hyland, Christopher J T ^a,c   Canty, Allan J ^a   Sharma, Manab ^a   Yates, Brian F ^a  

^a UNIVERSITY OF TASMANIA   (Australia)

^b ISLAMIC AZAD UNIVERSITY   (Iran)

^c CALIFORNIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 79960236707     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic102323s     Document Type: Article

References (23)

1. Ariafard, A., Hyland, C. J. T., Canty, A. J., Sharma, M., Brookes, N. J., and Yates, B. F. Inorg. Chem. 2010, 49, 11249 - 11253.
2. Powers, D. C.; Ritter, T. Nat. Chem. 2009, 1, 302
3. Powers, D. C.; Geibel, M. A. L.; Klein, J. E. M. N.; Ritter, T. J. Am. Chem. Soc. 2009, 131, 17050
4. Powers, D. C.; Benitez, D.; Tkatchouk, E.; Goddard, W. A., III; Ritter, T. J. Am. Chem. Soc. 2010, 132, 14092
5. Deprez, N. R.; Sanford, M. S. J. Am. Chem. Soc. 2009, 131, 11234
6. Frisch, M. J. et al. Gaussian 09, revision A.02; Gaussian, Inc.: Wallingford, CT, 2009.
7. Zhao, Y.; Schultz, N. E.; Truhlar, D. G. J. Chem. Theory Comput. 2006, 2, 364
8. Zhao, Y.; Truhlar, D. G. J. Chem. Phys. 2006, 125, 194101
9. Zhao, Y.; Truhlar, D. G. J. Phys. Chem. A 2006, 110, 13126
10. Sieffert, N.; Bühl, M. Inorg. Chem. 2009, 48, 4622
11. Benitez, D.; Tkatchouk, E.; Goddard, W. A., III. Organometallics 2009, 28, 2643
12. Benitez, D.; Shapiro, N. D.; Tkatchouk, E.; Wang, Y. M.; Goddard, W. A., III.; Toste, F. D. Nat. Chem. 2009, 1, 482
13. Hay, P. J.; Wadt, W. R. J. Chem. Phys. 1985, 82, 270
14. Wadt, W. R.; Hay, P. J. J. Chem. Phys. 1985, 82, 284
15. Roy, L. E.; Hay, P. J.; Martin, R. L. J. Chem. Theory Comput. 2008, 4, 1029
16. Hariharan, P. C.; Pople, J. A. Theor. Chim. Acta 1973, 28, 213
17. Ehlers, A. W.; Böhme, M.; Dapprich, S.; Gobbi, A.; Höllwarth, A.; Jonas, V.; Köhler, K. F.; Stegmann, R.; Veldkamp, A.; Frenking, G. Chem. Phys. Lett. 1993, 208, 111
18. Weigend, F.; Furche, F.; Ahlrichs, R. J. Chem. Phys. 2003, 119, 12753
19. Barone, V.; Cossi, M. J. Phys. Chem. A 1998, 102, 1995
20. 3) from organometallic complexes, it has been shown that the calculated Δ H for the overall dissociation reaction is a good estimate of Δ G for the dissociation barrier: Wei, C. S.; Jiménez-Hoyos, C. A.; Videa, M. F.; Hartwig, J. F.; Hall, M. B. J. Am. Chem. Soc. 2010, 132, 3078. However in the dissociations considered here involving charge separated species, it is more appropriate to consider the calculated Δ G for the overall dissociation reaction when constructing the relative energy profiles
21. Grimme, S. J. Comput. Chem. 2004, 25, 1463
22. Grimme, S. J. Comput. Chem. 2006, 27, 1787
23. Glendening, E. D.; Read, A. E.; Carpenter, J. E.; Weinhold, F. NBO, version 3.1; Gaussian, Inc.: Pittsburgh, PA, 2003.