Published January 21, 2004
| Supplemental Material
Journal Article
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Mechanism of Ru(II)-Catalyzed Olefin Insertion and C−H Activation from Quantum Chemical Studies
- Creators
- Oxgaard, Jonas
-
Goddard, William A., III
Abstract
The mechanism of catalytic hydroarylation of olefins by the homogeneous Ru(Tp)(CO)(Ph)(NCCH_3) catalyst recently reported by Gunnoe et al. is characterized using quantum mechanics (density functional theory). The catalytic cycle features two key steps, 1,2-olefin insertion and C−H activation via an unusual mechanism, oxidative hydrogen migration. We find that these two key steps are competitive and that improving the rate of one step is detrimental to the rate of the other. The Ru catalyst has better balance and consequently higher activity than the previously explored Ir-based system.
Additional Information
© 2004 American Chemical Society. Received 8 September 2003. Published online 18 December 2003. Published in print 1 January 2004. We wish to thank the Chevron Texaco Energy Research and Technology Co. for financial support, and Dr. Roy Periana for helpful discussions. The computer facilities of the MSC were provided by support from DURIP and MURI.Attached Files
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Additional details
- Eprint ID
- 76697
- Resolver ID
- CaltechAUTHORS:20170419-130606747
- Chevron Texaco Energy Research and Technology Co.
- Army Research Office (ARO)
- Office of Naval Research (ONR)
- Created
-
2017-04-19Created from EPrint's datestamp field
- Updated
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2021-11-15Created from EPrint's last_modified field