Probing the mechanism of the double C-H (de)activation route of a Ru-based olefin metathesis catalyst

Albert Poater; Luigi Cavallo

doi:10.1007/978-90-481-3433-5_16

Probing the mechanism of the double C-H (de)activation route of a Ru-based olefin metathesis catalyst

Albert Poater^*, Luigi Cavallo

^*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

4 Scopus citations

Abstract

A theoretical study of a double C-H activation mechanism that deactivates a family of second generation Ru-based catalysts is presented. DFT calculations are used to rationalize the complex mechanistic pathway from the starting precatalyst to the experimentally characterized decomposition products. In particular, we show that all the intermediates proposed by Grubbs and coworkers are indeed possible intermediates in the deactivation pathway, although the sequence of steps is somewhat different.

Original language	English (US)
Title of host publication	Green Metathesis Chemistry
Subtitle of host publication	Great Challenges in Synthesis, Catalysis and Nanotechnology
Publisher	Springer Verlag
Pages	275-280
Number of pages	6
ISBN (Print)	9789048134311
DOIs	https://doi.org/10.1007/978-90-481-3433-5_16
State	Published - 2010
Externally published	Yes

Publication series

Name	NATO Science for Peace and Security Series A: Chemistry and Biology
ISSN (Print)	1874-6489

Keywords

Computational chemistry
Decomposition reactions
Density functional theory
N-heterocyclic carbenes (NHC)
Olefin metathesis
Ruthenium catalysts

ASJC Scopus subject areas

General Chemistry
Biochemistry, Genetics and Molecular Biology (miscellaneous)
Safety, Risk, Reliability and Quality

Access to Document

10.1007/978-90-481-3433-5_16

Cite this

Poater, A., & Cavallo, L. (2010). Probing the mechanism of the double C-H (de)activation route of a Ru-based olefin metathesis catalyst. In Green Metathesis Chemistry: Great Challenges in Synthesis, Catalysis and Nanotechnology (pp. 275-280). (NATO Science for Peace and Security Series A: Chemistry and Biology). Springer Verlag. https://doi.org/10.1007/978-90-481-3433-5_16

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abstract = "A theoretical study of a double C-H activation mechanism that deactivates a family of second generation Ru-based catalysts is presented. DFT calculations are used to rationalize the complex mechanistic pathway from the starting precatalyst to the experimentally characterized decomposition products. In particular, we show that all the intermediates proposed by Grubbs and coworkers are indeed possible intermediates in the deactivation pathway, although the sequence of steps is somewhat different.",

keywords = "Computational chemistry, Decomposition reactions, Density functional theory, N-heterocyclic carbenes (NHC), Olefin metathesis, Ruthenium catalysts",

author = "Albert Poater and Luigi Cavallo",

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language = "English (US)",

isbn = "9789048134311",

series = "NATO Science for Peace and Security Series A: Chemistry and Biology",

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Probing the mechanism of the double C-H (de)activation route of a Ru-based olefin metathesis catalyst. / Poater, Albert; Cavallo, Luigi.
Green Metathesis Chemistry: Great Challenges in Synthesis, Catalysis and Nanotechnology. Springer Verlag, 2010. p. 275-280 (NATO Science for Peace and Security Series A: Chemistry and Biology).

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

TY - CHAP

T1 - Probing the mechanism of the double C-H (de)activation route of a Ru-based olefin metathesis catalyst

AU - Poater, Albert

AU - Cavallo, Luigi

PY - 2010

Y1 - 2010

N2 - A theoretical study of a double C-H activation mechanism that deactivates a family of second generation Ru-based catalysts is presented. DFT calculations are used to rationalize the complex mechanistic pathway from the starting precatalyst to the experimentally characterized decomposition products. In particular, we show that all the intermediates proposed by Grubbs and coworkers are indeed possible intermediates in the deactivation pathway, although the sequence of steps is somewhat different.

AB - A theoretical study of a double C-H activation mechanism that deactivates a family of second generation Ru-based catalysts is presented. DFT calculations are used to rationalize the complex mechanistic pathway from the starting precatalyst to the experimentally characterized decomposition products. In particular, we show that all the intermediates proposed by Grubbs and coworkers are indeed possible intermediates in the deactivation pathway, although the sequence of steps is somewhat different.

KW - Computational chemistry

KW - Decomposition reactions

KW - Density functional theory

KW - N-heterocyclic carbenes (NHC)

KW - Olefin metathesis

KW - Ruthenium catalysts

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U2 - 10.1007/978-90-481-3433-5_16

DO - 10.1007/978-90-481-3433-5_16

M3 - Chapter

AN - SCOPUS:84866973527

SN - 9789048134311

T3 - NATO Science for Peace and Security Series A: Chemistry and Biology

SP - 275

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BT - Green Metathesis Chemistry

PB - Springer Verlag

ER -

Probing the mechanism of the double C-H (de)activation route of a Ru-based olefin metathesis catalyst

Abstract

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Keywords

ASJC Scopus subject areas

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