Type
ArticleKAUST Department
Chemical Science ProgramKAUST Catalysis Center (KCC)
Physical Science and Engineering (PSE) Division
Date
2014Permanent link to this record
http://hdl.handle.net/10754/563222
Metadata
Show full item recordAbstract
Density functional theory calculations have been used to explore the potential of Fe-based complexes with an N-heterocyclic carbene ligand, as olefin metathesis catalysts. Apart from a less endothermic reaction energy profile, a small reduction in the predicted upper energy barriers (≈ 2 kcal mol -1) is calculated in the Fe catalyzed profile with respect to the Ru catalysed profile. Overall, this study indicates that Fe-based catalysts have the potential to be very effective olefin metathesis catalysts. This journal is © the Partner Organisations 2014.Citation
Poater, A., Chaitanya Vummaleti, S. V., Pump, E., & Cavallo, L. (2014). Comparing Ru and Fe-catalyzed olefin metathesis. Dalton Trans., 43(29), 11216–11220. doi:10.1039/c4dt00325jSponsors
A. P. thanks the Spanish MICINN for a Ramon y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900). E. P. gratefully acknowledges the Chemical Monthly of the Austrian Academy of Science (OAW) for financial support. We thank Prof. C. Slugovc for helpful discussion.Publisher
Royal Society of Chemistry (RSC)Journal
Dalton Transactionsae974a485f413a2113503eed53cd6c53
10.1039/c4dt00325j