Metal hydride and ligand proton transfer mechanism for the hydrogenation of dimethyl carbonate to methanol catalyzed by a pincer ruthenium complex

ACS Catalysis

Volumn 2, Issue 6, 2012, Pages 964-970

  Yang, Xinzheng ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

catalytic mechanism; density functional theory; dimethyl carbonate; formaldehyde, methanol; homogeneous catalysis; hydrogenation; iron; methyl formate; pincer ligand; ruthenium

Indexed keywords

CATALYTIC MECHANISMS; DIMETHYL CARBONATE; HOMOGENEOUS CATALYSIS; METHYL FORMATE; PINCER LIGANDS;

CATALYSIS; COMPLEXATION; DENSITY FUNCTIONAL THEORY; FORMALDEHYDE; HYDRIDES; HYDROGENATION; IRON; IRON COMPOUNDS; LIGANDS; METHANOL; PROTON TRANSFER; REACTION KINETICS; RUTHENIUM;

RUTHENIUM COMPOUNDS;

EID: 84861805698     PISSN: 21555435     EISSN: None     Source Type: Journal    
DOI: 10.1021/cs3000683     Document Type: Article

References (33)

1. Jessop, P. G.; Joó, F.; Tai, C.-C. Coord. Chem. Rev. 2004, 248, 2425
2. Aresta, M., Ed.; Carbon Dioxide as a Chemical Feedstock; Wiley-VCH: Weinheim, Germany, 2010.
3. Bakac, A., Ed.; Physical Inorganic Chemistry; John Wiley & Sons: Hoboken, NJ, 2010; pp 247-279.
4. Ott, S. Science 2011, 333, 1714
5. Boddien, A.; Mellmann, D.; Gärtner, F.; Jackstell, R.; Junge, H.; Dyson, P. J.; Laurenczy, G.; Ludwig, R.; Beller, M. Science 2011, 333, 1733
6. Angelici, R. J. ACS Catal. 2011, 1, 772
7. Langer, R.; Leitus, G.; Ben-David, Y.; Milstein, D. Angew. Chem., Int. Ed. 2011, 50, 2120
8. Langer, R.; Diskin-Posner, Y.; Leitus, G.; Shimon, L. J. W.; Ben-David, Y.; Milstein, D. Angew. Chem., Int. Ed. 2011, 50, 9948
9. Yang, X. ACS Catal. 2011, 1, 849
10. Yang, X. Inorg. Chem. 2011, 50, 12836
11. Balaraman, E.; Gunanathan, C.; Zhang, J.; Shimon, L. J.; Milstein, D. Nat. Chem. 2011, 3, 609
12. Dixneuf, P. H. Nat. Chem. 2011, 3, 578
13. Sanford, M. S.; Huff, C. A. J. Am. Chem. Soc. 2011, 133, 18122
14. Zhang, J.; Gandelman, M.; Herrman, D.; Leitus, G.; Shimon, L. J. W.; Ben-David, Y.; Milstein, D. Inorg. Chim. Acta 2006, 359, 1955
15. Kohl, S. W.; Weiner, L.; Schwartsburd, L.; Konstantinovski, L.; Shimon, L. J. W.; Ben-David, Y.; Iron, M. A.; Milstein, D. Science 2009, 324, 74
16. Yang, X.; Hall, M. B. J. Am. Chem. Soc. 2010, 132, 120
17. Li, J.; Shiota, Y.; Yoshizawa, K. J. Am. Chem. Soc. 2009, 131, 13584
18. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Scalmani, G.; Barone, V.; Mennucci, B.; Petersson, G. A.; Nakatsuji, H.; Caricato, M.; Li, X.; Hratchian, H. P.; Izmaylov, A. F.; Bloino, J.; Zheng, G.; Sonnenberg, J. L.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Vreven, T.; Montgomery, Jr., J. A.; Peralta, J. E.; Ogliaro, F.; Bearpark, M.; Heyd, J. J.; Brothers, E.; Kudin, K. N.; Staroverov, V. N.; Kobayashi, R.; Normand, J.; Raghavachari, K.; Rendell, A.; Burant, J. C.; Iyengar, S. S.; Tomasi, J.; Cossi, M.; Rega, N.; Millam, N. J.; Klene, M.; Knox, J. E.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Martin, R. L.; Morokuma, K.; Zakrzewski, V. G.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Dapprich, S.; Daniels, A. D.; Farkas, Ö.; Foresman, J. B.; Ortiz, J. V.; Cioslowski, J.; Fox, D. J. Gaussian 09, revision B.01; Gaussian, Inc.: Wallingford, CT, 2010.
19. Chai, J. -D.; Head-Gordon, M. Phys. Chem. Chem. Phys. 2008, 10, 6615
20. Martin, J. M.; Sundermann, A. J. Chem. Phys. 2001, 114, 3408
21. Andrae, D.; Haeussermann, U.; Dolg, M.; Stoll, H.; Preuss, H. Theor. Chim. Acta 1990, 77, 123
22. Hehre, W. J.; Ditchfield, R.; Pople, J. A. J. Chem. Phys. 1972, 56, 2257
23. Hariharan, P. C.; Pople, J. A. Theor. Chim Acta 1973, 28, 213
24. Krishnan, R.; Binkley, J. S.; Seeger, R.; Pople, J. A. J. Chem. Phys. 1980, 72, 650
25. Jensen, F. J. Chem. Theory Comput. 2010, 6, 2726
26. Thanthiriwatte, K. S.; Hohenstein, E. G.; Burns, L. A.; Sherrill, C. D. J. Chem. Theory Comput. 2011, 7, 88
27. Zhao, Y.; Truhlar, D. G. Org. Lett. 2007, 9, 1967
28. Kulkarni, A. D.; Truhlar, D. G. J. Chem. Theory Comput. 2011, 7, 2325
29. Dang, L.; Yang, X.; Brothers, E. N.; Hall, M. B. J. Phys. Chem. A 2012, 116, 476
30. Dang, L.; Shibl, M. F.; Yang, X.; Alak, A.; Harrison, D. J.; Fekl, U.; Brothers, E. N.; Hall, M. B. J. Am. Chem. Soc. 2012, 134 (10) 4481
31. Tomasi, J.; Mennucci, B.; Cammi, R. Chem. Rev. 2005, 105, 2999
32. Marenich, A. V.; Cramer, C. J.; Truhlar, D. G. J. Phys. Chem. B 2009, 113, 6378
33. Manson, J.; Webster, C. E.; Hall, M. B. JIMP2, version 0.091, a free program for visualizing and manipulating molecules; Texas A&M University: College Station, TX, 2006.