The activation mechanism of Fe-based olefin metathesis catalysts

Albert Poater; Eva Pump; Sai V. C. Vummaleti; Luigi Cavallo

doi:10.1016/j.cplett.2014.06.063

The activation mechanism of Fe-based olefin metathesis catalysts

Albert Poater, Eva Pump, Sai V. C. Vummaleti, Luigi Cavallo

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Abstract

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.

Original language	English (US)
Pages (from-to)	29-32
Number of pages	4
Journal	Chemical Physics Letters
Volume	610-611
DOIs	https://doi.org/10.1016/j.cplett.2014.06.063
State	Published - Aug 2014

Bibliographical note

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.

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1016/j.cplett.2014.06.063

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title = "The activation mechanism of Fe-based olefin metathesis catalysts",

abstract = "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. {\textcopyright} 2014 Elsevier B.V.",

author = "Albert Poater and Eva Pump and Vummaleti, {Sai V. C.} and Luigi Cavallo",

note = "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.",

year = "2014",

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doi = "10.1016/j.cplett.2014.06.063",

language = "English (US)",

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journal = "Chemical Physics Letters",

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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 -

The activation mechanism of Fe-based olefin metathesis catalysts

Abstract

Bibliographical note

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