Understanding the role of water in aqueous ruthenium-catalyzed transfer hydrogenation of ketones.

ChemPhysChem

Volumn 13, Issue 15, 2012, Pages 3492-3496

  Pavlova, Anna ^a   Meijer, Evert Jan ^a  

^a UNIVERSITY OF AMSTERDAM   (Netherlands)

Author keywords

ab initio calculations; asymmetric catalysis; density functional calculations; molecular dynamics; water chemistry

Indexed keywords

CALCULATIONS; CATALYSIS; CATALYSTS; DENSITY FUNCTIONAL THEORY; FORMALDEHYDE; GASES; HYDRIDES; HYDROGENATION; KETONES; METHANOL; MOLECULAR DYNAMICS; MOLECULES; ORGANOMETALLICS; PROTON TRANSFER; REACTION KINETICS; RUTHENIUM;

AB INITIO CALCULATIONS; ASYMMETRIC CATALYSIS; COMPUTATIONAL STUDIES; REACTION MECHANISM; RUTHENIUM BASED CATALYSTS; SOLVENT MOLECULES; TRANSFER HYDROGENATIONS; WATER CHEMISTRY;

ORGANIC SOLVENTS;

EID: 84867522327     PISSN: 14394235     EISSN: 14397641     Source Type: Journal    
DOI: 10.1002/cphc.201200454     Document Type: Article

References (26)

1. S. Hashiguchi, A. Fujii, J. Takehara, T. Ikariya, R. Noyori, J. Am. Chem. Soc. 1995, 117, 7562-7563.
2. R. Noyori, S. Hashiguchi, Acc. Chem. Res. 1997, 30, 97-102.
3. T. Ikariya, A. J. Blacker, Acc. Chem. Res. 2007, 40, 1300-1308.
4. A. Fujii, S. Hashiguchi, N. Uematsu, T. Ikariya, R. Noyori, J. Am. Chem. Soc. 1996, 118, 2521-2522.
5. X. Wu, X. Li, W. Hems, F. King, J. Xiao, Org. Biomol. Chem. 2004, 2, 1818-1821.
6. X. Wu, J. Xiao, Chem. Commun. 2007, 2449-2446.
7. X. Wu, J. Liu, D. Di Tommaso, J. A. Iggo, C. R. A. Catlow, J. Bacsa, J. Xiao, Chem. Eur. J. 2008, 14, 7699-7715.
8. R. Car, M. Parrinello, Phys. Rev. Lett. 1985, 55, 2471-2474.
9. E. A. Carter, G. Ciccotti, J. T. Hynes, R. Kapral, Chem. Phys. Lett. 1989, 156, 472-477.
10. J.-W. Handgraaf, E. J. Meijer, J. Am. Chem. Soc. 2007, 129, 3099-3103.
11. M. Yamakawa, H. Ito, R. Noyori, J. Am. Chem. Soc. 2000, 122, 1466-1478.
12. J.-W. Handgraaf, J. N. H. Reek, E. J. Meijer, Organometallics 2003, 22, 3150-3157.
13. D. A. Alonso, P. Brandt, S. J. M. Nordin, P. G. Andersson, J. Am. Chem. Soc. 1999, 121, 9580-9588.
14. D. G. I. Petra, J. N. H. Reek, J.-W. Handgraaf, E. J. Meijer, P. Dierkes, P. C. J. Kamer, J. Brussee, H. E. Schoemaker, P. W. N. M. van Leeuwen, Chem. Eur. J. 2000, 6, 2818-2829.
15. P. Silvestrelli, N. Marzari, D. Vanderbilt, M. Parrinello, Solid State Commun. 1998, 107, 7-11.
16. A. D. Becke, Phys. Rev. A 1988, 38, 3098-3100.
17. M. Sprik, J. Hutter, M. Parrinello, J. Chem. Phys. 1996, 105, 1142-1152.
18. E. Schwegler, J. C. Grossman, F. Gygi, G. Galli, J. Chem. Phys. 2004, 121, 5400-5409.
19. N. Troullier, J. L. Martins, Phys. Rev. B 1991, 43, 1993-2006.
20. CPMD, http://www.cpmd.org/, Copyright, IBM Corp 1990-2008, Copyright MPI, für Festkörperforschung Stuttgart 1997-2001.
21. S. Nosé, J. Chem. Phys. 1984, 81, 511-519.
22. K.-J. Haack, S. Hashiguchi, A. Fujii, T. Ikariya, R. Noyori, Angew. Chem. 1997, 109, 297-300
23. Angew. Chem. Int. Ed. Engl. 1997, 36, 285-288.
24. P. Atkins, Physical Chemistry, 6th ed., Freeman, New York, 1998.
25. B. Ensing, E. J. Meijer, P. E. Blöchl, E. J. Baerends, J. Phys. Chem. A 2001, 105, 3300-3310.
26. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1988, 37, 785-789.