Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations

Albert Poater; Andrea Correa; Eva Pump; Luigi Cavallo

doi:10.1007/s10593-014-1491-6

Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations

Albert Poater, Andrea Correa, Eva Pump, Luigi Cavallo

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

6 Scopus citations

Abstract

In regard to [(N-heterocyclic carbene)Ru]-based catalysts, it is still a matter of debate if the substrate binding is preferentially cis or trans to the N-heterocyclic carbene ligand. By means of static and molecular dynamic DFT calculations, a simple olefin, like ethylene, is shown to be prone to the trans binding. Bearing in mind the higher reactivity of trans isomers in olefin metathesis, this insight helps to construct small alkene substrates with increased reactivity. © 2014 Springer Science+Business Media New York.

Original language	English (US)
Pages (from-to)	389-395
Number of pages	7
Journal	Chemistry of Heterocyclic Compounds
Volume	50
Issue number	3
DOIs	https://doi.org/10.1007/s10593-014-1491-6
State	Published - May 25 2014

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: L. Cavallo thanks the INSTM (CINECA Grant) for financial support. A. Poater 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).

ASJC Scopus subject areas

Organic Chemistry

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10.1007/s10593-014-1491-6

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title = "Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations",

abstract = "In regard to [(N-heterocyclic carbene)Ru]-based catalysts, it is still a matter of debate if the substrate binding is preferentially cis or trans to the N-heterocyclic carbene ligand. By means of static and molecular dynamic DFT calculations, a simple olefin, like ethylene, is shown to be prone to the trans binding. Bearing in mind the higher reactivity of trans isomers in olefin metathesis, this insight helps to construct small alkene substrates with increased reactivity. {\textcopyright} 2014 Springer Science+Business Media New York.",

author = "Albert Poater and Andrea Correa and Eva Pump and Luigi Cavallo",

note = "KAUST Repository Item: Exported on 2020-10-01 Acknowledgements: L. Cavallo thanks the INSTM (CINECA Grant) for financial support. A. Poater 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).",

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AU - Poater, Albert

AU - Correa, Andrea

AU - Pump, Eva

AU - Cavallo, Luigi

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Y1 - 2014/5/25

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AB - In regard to [(N-heterocyclic carbene)Ru]-based catalysts, it is still a matter of debate if the substrate binding is preferentially cis or trans to the N-heterocyclic carbene ligand. By means of static and molecular dynamic DFT calculations, a simple olefin, like ethylene, is shown to be prone to the trans binding. Bearing in mind the higher reactivity of trans isomers in olefin metathesis, this insight helps to construct small alkene substrates with increased reactivity. © 2014 Springer Science+Business Media New York.

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JO - Chemistry of Heterocyclic Compounds

JF - Chemistry of Heterocyclic Compounds

IS - 3

ER -

Cis/trans Coordination in olefin metathesis by static and molecular dynamic DFT calculations

Abstract

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