Comparing Ru and Fe-catalyzed olefin metathesis

Albert Poater; Sai Vikrama Chaitanya-Vummaleti; Eva Pump; Luigi Cavallo

doi:10.1039/C4DT00325J

Comparing Ru and Fe-catalyzed olefin metathesis

Albert Poater^*, Sai Vikrama Chaitanya-Vummaleti, Eva Pump, Luigi Cavallo

^*Corresponding author for this work

Institute for Chemistry and Technology of Materials (6380)

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

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.

Original language	English
Pages (from-to)	11216-11220
Journal	Dalton Transactions
Volume	43
DOIs	https://doi.org/10.1039/C4DT00325J
Publication status	Published - 2014

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Theoretical

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10.1039/C4DT00325J

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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.",

author = "Albert Poater and Chaitanya-Vummaleti, {Sai Vikrama} and Eva Pump and Luigi Cavallo",

year = "2014",

doi = "10.1039/C4DT00325J",

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T1 - Comparing Ru and Fe-catalyzed olefin metathesis

AU - Poater, Albert

AU - Chaitanya-Vummaleti, Sai Vikrama

AU - Pump, Eva

AU - Cavallo, Luigi

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.

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.

UR - http://www.rsc.org

U2 - 10.1039/C4DT00325J

DO - 10.1039/C4DT00325J

M3 - Article

SN - 1477-9234

VL - 43

SP - 11216

EP - 11220

JO - Dalton Transactions

JF - Dalton Transactions

ER -

Comparing Ru and Fe-catalyzed olefin metathesis

Abstract

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