Probing the Mechanism of the Double C-H (De)Activation Route of a Ru-Based Olefin Metathesis Catalyst

被引：3

作者：

Poater, Albert ^{[1
]}

Cavallo, Luigi ^{[1
]}

机构：

[1] Univ Salerno, Dept Chem, I-84084 Fisciano, Italy

来源：

GREEN METATHESIS CHEMISTRY: GREAT CHALLENGES IN SYNTHESIS, CATALYSIS AND NANOTECHNOLOGY | 2010年

关键词：

Computational chemistry; Olefin metathesis; Decomposition reactions; Ruthenium catalysts; N-heterocyclic carbenes (NHC); Density functional theory; HETEROCYCLIC CARBENE LIGANDS; GAUSSIAN-BASIS SETS; RUTHENIUM CATALYSTS; 14-ELECTRON RH(III); AB-INITIO; ATOMS LI; ACTIVATION; COMPLEXES; APPROXIMATION; DECOMPOSITION;

D O I：

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

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

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.

引用

页码：275 / 280

页数：6

共 50 条

[1] Mechanistic insights into the double C-H (de)activation route of a Ru-based olefin metathesis catalyst
Poater, Albert
Cavallo, Luigi
JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL, 2010, 324 (1-2) : 75 - 79
[2] Double C-H activation of an n-heterocyclic carbene ligand in a ruthenium olefin metathesis catalyst
Hong, Soon Hyeok
Chlenov, Anatoly
Day, Michael W.
Grubbs, Robert H.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2007, 46 (27) : 5148 - 5151
[3] Toward Perfect Regiocontrol for β-Selective Cyclopolymerization Using a Ru-Based Olefin Metathesis Catalyst
Jung, Kijung
Kim, Kunsoon
Sung, Jong-Chan
Ahmed, Tonia S.
Hong, Soon Hyeok
Grubbs, Robert H.
Choi, Tae-Lim
MACROMOLECULES, 2018, 51 (12) : 4564 - 4571
[4] The Right Computational Recipe for Olefin Metathesis with Ru-Based Catalysts: The Whole Mechanism of Ring-Closing Olefin Metathesis
Poater, Albert
Pump, Eva
Vummaleti, Sai Vikrama Chaitanya
Cavallo, Luigi
JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2014, 10 (10) : 4442 - 4448
[5] Exploring new synthetic strategies in the development of a chemically activated Ru-based olefin metathesis catalyst
Ledoux, Nele
Drozdzak, Renata
Allaert, Bart
Linden, Anthony
Van Der Voort, Pascal
Verpoort, Francis
DALTON TRANSACTIONS, 2007, (44) : 5201 - 5210
[6] Mechanistic Insights of a Selective C-H Alkylation of Alkenes by a Ru-based Catalyst and Alcohols
Poater, Albert
Vummaleti, Sai Vikrama Chaitanya
Polo, Alfonso
Cavallo, Luigi
CHEMISTRYSELECT, 2016, 1 (14): : 4218 - 4228
[7] Exploring new synthetic strategies in the development of a chemically activated Ru-based olefin metathesis catalyst
Department of Inorganic and Physical Chemistry, Centre for Ordered Mesoporous Materials and Organometallic Catalysis, Ghent University, Krijgslaan 281 , 9000, Ghent, Belgium
不详
Dalton Trans., 2007, 44 (5201-5210):
[8] Formal vinyl C-H activation and allylic oxidation by olefin metathesis
Chatterjee, AK
Grubbs, RH
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2002, 41 (17) : 3171 - +
[9] Synthesis of Higher Helicenes via Olefin Metathesis and C-H Activation
Cote, Julie
Collins, Shawn K.
SYNTHESIS-STUTTGART, 2009, (09): : 1499 - 1505
[10] Chiral Ru-based complexes for asymmetric olefin metathesis: Enhancement of catalyst activity through steric and electronic modifications
Van Veldhuizen, JJ
Gillingham, DG
Garber, SB
Kataoka, O
Hoveyda, AH
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2003, 125 (41) : 12502 - 12508

← 1 2 3 4 5 →