Dispersion-Corrected Density Functional for the Correct Description on Regioselectivity Trends in Heck-Mizoroki Reaction Catalyzed by Anionic (N-Heterocycle Carbene)-Palladium Complexes
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2. F. R. Heck, J. P. Nolley, J. Org. Chem. 37, 2320 (1972) b)T. Mizoroki, K. Mori, A. Ozaki, Bull. Chem. Soc. Jpn., 44, 581 (1971).
3. M. Garcia-Melchor, A. A. C. Braga, Llédos A., G. Ujaque, Acc. Chem. Res., 46 , 2626 (2013).
4. G. C. Fortman, S. P. Nolan, Chem. Soc. Rev., 40, 5151 (2010).
5. D. Guest, V. H. Menezes da Silva, A. P. De Lima Batista, M. Roe, A. A. C. Braga, O. Navarro, Organometallics, 34, 2463 (2015).
6. a) S. Grimme, P. R. Schreiner, Angew.Chem. Int. Ed., 50, 11794 (2011).b) M. S. G. Ahlquist, P. –O., Norrby, Angew.Chem. Int. Ed., 50, 12639 (2011).
7. E. Lyngvi, I. A. Sanhueza, F. Schoenebeck, Organometallics, 34, 805 (2015).
8. L. Xu, M. J. Hilton, X. Zhang, P. –O. Norrby, Y. –D. Wu, M. S. Sigman, O. Wiest, J. Am. Chem. Soc., 136, 1960 (2013).
9. a) P. Hohenberg, W. Kohn Phys. Rev. 136, B864, (1964). b) W. Kohn, L. Sham Phys. Rev. 140, A1113, (1965).
10. M. J. Frisch et al.Gaussian09, Revision D.01, Gaussian Inc., Wallingford, CT (2009).
11. J. P. Perdew, K. Burke, M. Ernzerhof, Phys. Rev. Lett., 77, 3865 (1996).
12. A. D. Becke,, J. Chem. Phys. 98, 5648 (1993). b) W. Kohn, A. D. Becke, R. G. Park, J. Phys. Chem. 100, 12974, (1996). c) C. Lee, W. Yang, R. G. Parr, Phys. Rev. B, 37, 785, (1988).
13. Y. Zhao, D. G. Truhlar, J. Chem. Phys., 125, 194101 (2006).
14. Y. Zhao, D. G. Truhlar, Theor. Chem. Acc. 120, 215 (2008) b) Y. Zhao, D. G. Truhlar, Acc. Chem. Res., 41, 157 (2008).
15. J. –D. Chai, M. Head-Gordon, Phys. Chem. Chem. Phys. 10, 6615 (2008).
16. Grimme, J. Comp. Chem. 27, 1787 (2006).
17. D. Andrae, U. Huermann, M. Dolg, H. Stoll, H. Preu, Theor. Chim.Acta, 77, 123, 1991.
18. H. P. Hratchian, H. B. Schlegel, J. Chem. Theory Comput., 1, 61 (2005).
19. A. V. Marenich, C. J. Cramer, D. G. Truhlar, J. Phys. Chem. B, 113, 6378 (2009).
20. C. Bäcktorp, P. –O.Norrby, J. Mol. Catal. A: Chem., 328, 108 (2010).
21. S. T. Henriksen, P. –O. Norrby, P. Kaukoranta, P. G. Andersson J. Am. Chem. Soc., 130, 10414 (2008).
Publicado
2015-07-01
Como Citar
Silva, V. H. M. da, Navarro, O., & Braga, A. A. C. (2015). Dispersion-Corrected Density Functional for the Correct Description on Regioselectivity Trends in Heck-Mizoroki Reaction Catalyzed by Anionic (N-Heterocycle Carbene)-Palladium Complexes. Revista Processos Químicos, 9(18), 45-49. https://doi.org/10.19142/rpq.v9i18.252
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