TY - JOUR
T1 - The activation mechanism of Fe-based olefin metathesis catalysts
AU - Poater, Albert
AU - Pump, Eva
AU - Vummaleti, Sai V. C.
AU - Cavallo, Luigi
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: E.P. gratefully acknowledges to Chemical Monthly of the Austrian Academy of Science (OAW) for financial support. A.P. thanks the Spanish MINECO for a Ramon y Cajal contract (RYC-2009-05226) and European Commission for a Career Integration Grant (CIG09-GA-2011-293900). We thank Prof. C. Slugovc for helpful discussions.
PY - 2014/8
Y1 - 2014/8
N2 - Density functional theory calculations have been used to describe the first turnover for olefin metathesis reaction of a homogenous Fe-based catalyst bearing a N-heterocyclic carbene ligand with methoxyethene as a substrate. Equal to conventional Ru-based catalysts, the activation of its Fe congener occurs through a dissociative mechanism, however with a more exothermic reaction energy profile. Predicted upper energy barriers were calculated to be on average ∼2 kcal/mol more beneficial for Fe catalyzed metathesis. Overall, this present computational study emphasises on advantages of Fe-based metathesis and gives a potential recipe for the design of an efficient Fe-based olefin metathesis catalysts. © 2014 Elsevier B.V.
AB - Density functional theory calculations have been used to describe the first turnover for olefin metathesis reaction of a homogenous Fe-based catalyst bearing a N-heterocyclic carbene ligand with methoxyethene as a substrate. Equal to conventional Ru-based catalysts, the activation of its Fe congener occurs through a dissociative mechanism, however with a more exothermic reaction energy profile. Predicted upper energy barriers were calculated to be on average ∼2 kcal/mol more beneficial for Fe catalyzed metathesis. Overall, this present computational study emphasises on advantages of Fe-based metathesis and gives a potential recipe for the design of an efficient Fe-based olefin metathesis catalysts. © 2014 Elsevier B.V.
UR - http://hdl.handle.net/10754/563680
UR - https://linkinghub.elsevier.com/retrieve/pii/S0009261414005685
UR - http://www.scopus.com/inward/record.url?scp=84905176567&partnerID=8YFLogxK
U2 - 10.1016/j.cplett.2014.06.063
DO - 10.1016/j.cplett.2014.06.063
M3 - Article
SN - 0009-2614
VL - 610-611
SP - 29
EP - 32
JO - Chemical Physics Letters
JF - Chemical Physics Letters
ER -