Comparing Ru and Fe-catalyzed olefin metathesis

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

doi:10.1039/c4dt00325j

Comparing Ru and Fe-catalyzed olefin metathesis

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

Research output: Contribution to journal › Article › peer-review

51 Scopus citations

Abstract

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.

Original language	English (US)
Pages (from-to)	11216-11220
Number of pages	5
Journal	Dalton Transactions
Volume	43
Issue number	29
DOIs	https://doi.org/10.1039/c4dt00325j
State	Published - 2014

ASJC Scopus subject areas

Inorganic Chemistry

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title = "Comparing Ru and Fe-catalyzed olefin metathesis",

abstract = "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 {\textcopyright} the Partner Organisations 2014.",

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

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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.",

year = "2014",

doi = "10.1039/c4dt00325j",

language = "English (US)",

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publisher = "Royal Society of Chemistry",

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T1 - Comparing Ru and Fe-catalyzed olefin metathesis

AU - Poater, Albert

AU - Vummaleti, Sai V. C.

AU - Pump, Eva

AU - Cavallo, Luigi

N1 - KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: 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.

PY - 2014

Y1 - 2014

N2 - 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.

AB - 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.

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JO - Dalton Transactions

JF - Dalton Transactions

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Comparing Ru and Fe-catalyzed olefin metathesis

Abstract

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