Insights into the decomposition of Olefin metathesis precatalysts

Simone Manzini; Albert Poater; David James Nelson; Luigi Cavallo; Alexandra Martha Zoya Slawin; Steven Patrick Nolan

doi:10.1002/anie.201403770

Insights into the decomposition of Olefin metathesis precatalysts

Simone Manzini, Albert Poater, David James Nelson, Luigi Cavallo, Alexandra Martha Zoya Slawin, Steven Patrick Nolan

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

Abstract

The decomposition of a series of benzylidene, methylidene, and 3‐phenylindenylidene complexes has been probed in alcohol solution in the presence of base. Tricyclohexylphosphane‐containing precatalysts are shown to yield [RuCl(H)(H₂)(PCy₃)₂] in isopropyl alcohol solutions, while 3‐phenylindenylidene complexes lead to η⁵‐(3‐phenyl)indenyl products. The potential‐energy surfaces for the formation of the latter species have been probed using density functional theory studies.

Original language	English
Pages (from-to)	8995-8999
Number of pages	5
Journal	Angewandte Chemie International Edition
Volume	53
Issue number	34
Early online date	2 Jun 2014
DOIs	https://doi.org/10.1002/anie.201403770
Publication status	Published - 13 Aug 2014

Keywords

Density functional calculations
Hydride ligands
Metathesis
Reaction mechanisms
Ruthenium

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@article{ec1f0c01b8514d6e846f8402bc699036,

title = "Insights into the decomposition of Olefin metathesis precatalysts",

abstract = "The decomposition of a series of benzylidene, methylidene, and 3‐phenylindenylidene complexes has been probed in alcohol solution in the presence of base. Tricyclohexylphosphane‐containing precatalysts are shown to yield [RuCl(H)(H2)(PCy3)2] in isopropyl alcohol solutions, while 3‐phenylindenylidene complexes lead to η5‐(3‐phenyl)indenyl products. The potential‐energy surfaces for the formation of the latter species have been probed using density functional theory studies.",

keywords = "Density functional calculations, Hydride ligands, Metathesis, Reaction mechanisms, Ruthenium",

author = "Simone Manzini and Albert Poater and Nelson, \{David James\} and Luigi Cavallo and Slawin, \{Alexandra Martha Zoya\} and Nolan, \{Steven Patrick\}",

note = "Research leading to these results has received funding from the EU Seventh Framework Programme (FP7/2007‐2013) under grant agreement n°CP‐FP 211468‐2 EUMET. S.P.N. thanks the ERC for an Advanced Investigator Award “FUNCAT” and KAUST for support. S.P.N. is a Royal Society Wolfson Research Merit Award holder. L.C. thanks the HPC team of Enea for using the ENEA‐GRID and the HPC facilities CRESCO in Portici (Italy) for access to remarkable computational resources. A.P. thanks the Spanish MINECO for a Ram{\'o}n y Cajal contract (RYC‐2009‐05226) and European Commission for a Career Integration Grant (CIG09‐GA‐2011‐293900). ",

year = "2014",

month = aug,

day = "13",

doi = "10.1002/anie.201403770",

language = "English",

volume = "53",

pages = "8995--8999",

journal = "Angewandte Chemie International Edition",

issn = "1433-7851",

publisher = "John Wiley \& Sons, Ltd",

number = "34",

}

TY - JOUR

T1 - Insights into the decomposition of Olefin metathesis precatalysts

AU - Manzini, Simone

AU - Poater, Albert

AU - Nelson, David James

AU - Cavallo, Luigi

AU - Slawin, Alexandra Martha Zoya

AU - Nolan, Steven Patrick

N1 - Research leading to these results has received funding from the EU Seventh Framework Programme (FP7/2007‐2013) under grant agreement n°CP‐FP 211468‐2 EUMET. S.P.N. thanks the ERC for an Advanced Investigator Award “FUNCAT” and KAUST for support. S.P.N. is a Royal Society Wolfson Research Merit Award holder. L.C. thanks the HPC team of Enea for using the ENEA‐GRID and the HPC facilities CRESCO in Portici (Italy) for access to remarkable computational resources. A.P. thanks the Spanish MINECO for a Ramón y Cajal contract (RYC‐2009‐05226) and European Commission for a Career Integration Grant (CIG09‐GA‐2011‐293900).

PY - 2014/8/13

Y1 - 2014/8/13

N2 - The decomposition of a series of benzylidene, methylidene, and 3‐phenylindenylidene complexes has been probed in alcohol solution in the presence of base. Tricyclohexylphosphane‐containing precatalysts are shown to yield [RuCl(H)(H2)(PCy3)2] in isopropyl alcohol solutions, while 3‐phenylindenylidene complexes lead to η5‐(3‐phenyl)indenyl products. The potential‐energy surfaces for the formation of the latter species have been probed using density functional theory studies.

AB - The decomposition of a series of benzylidene, methylidene, and 3‐phenylindenylidene complexes has been probed in alcohol solution in the presence of base. Tricyclohexylphosphane‐containing precatalysts are shown to yield [RuCl(H)(H2)(PCy3)2] in isopropyl alcohol solutions, while 3‐phenylindenylidene complexes lead to η5‐(3‐phenyl)indenyl products. The potential‐energy surfaces for the formation of the latter species have been probed using density functional theory studies.

KW - Density functional calculations

KW - Hydride ligands

KW - Metathesis

KW - Reaction mechanisms

KW - Ruthenium

UR - https://www.scopus.com/pages/publications/84906046924

U2 - 10.1002/anie.201403770

DO - 10.1002/anie.201403770

M3 - Article

SN - 1433-7851

VL - 53

SP - 8995

EP - 8999

JO - Angewandte Chemie International Edition

JF - Angewandte Chemie International Edition

IS - 34

ER -

Insights into the decomposition of Olefin metathesis precatalysts

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FUNCAT: EU FP7 ERC Advanced Grant - FUNCAT - Fundamental Studies in Organometallic Chemistry and Homogeneous Catalysis

EUMET: EU FP7 'EUMET' Olefin Metathesis as a Practical Synthetic Tool

Alexandra Slawin

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Insights into the decomposition of Olefin metathesis precatalysts

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Projects

FUNCAT: EU FP7 ERC Advanced Grant - FUNCAT - Fundamental Studies in Organometallic Chemistry and Homogeneous Catalysis

EUMET: EU FP7 'EUMET' Olefin Metathesis as a Practical Synthetic Tool

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Alexandra Slawin

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