scholarly journals C–H Bond Activation Mechanism by a Pd(II)–(μ-O)–Au(0) Structure Unique to Heterogeneous Catalysts

JACS Au ◽  
2022 ◽  
Author(s):  
Daisuke Takei ◽  
Takafumi Yatabe ◽  
Tomohiro Yabe ◽  
Ray Miyazaki ◽  
Jun-ya Hasegawa ◽  
...  
Keyword(s):  
Heterogeneous Catalysts ◽  
Bond Activation ◽  
Activation Mechanism

Mechanistic insights into α-branched amines formation with pivalic acid assisted C−H bond activation catalysed by Cp*Rh complexes

2021 ◽  
Author(s):  
Rongrong Li ◽  
Xinzheng Yang
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Bond Activation ◽  
Pivalic Acid ◽  
Activation Mechanism ◽  
Functional Theory ◽  
Density Functional Theory Computations ◽  
Reaction Energies

Density functional theory computations revealed a pivalic acid assisted C−H bond activation mechanism for rhodium catalyzed formation of α-branched amines with C−C and C−N bond couplings. The reaction energies of...

Carbon−Halogen Bond Activation Mechanism by Copper(I) Complexes of (2-Pyridyl)alkylamine Ligands

2005 ◽  
Vol 44 (2) ◽  
pp. 410-415 ◽  
Author(s):  
Takao Osako ◽  
Kenneth D. Karlin ◽  
Shinobu Itoh
Keyword(s):  
Bond Activation ◽  
Halogen Bond ◽  
Activation Mechanism

Theoretical studies on the N–X (X = Cl, O) bond activation mechanism in catalytic C–H amination

2020 ◽  
Vol 10 (6) ◽  
pp. 1914-1924
Author(s):  
Yang Yu ◽  
Gen Luo ◽  
Jimin Yang ◽  
Yi Luo
Keyword(s):  
Bond Activation ◽  
Bond Cleavage ◽  
Activation Mechanism ◽  
Theoretical Studies

A favorable SN2-type N–Cl bond cleavage mechanism are proposed for Rh-catalysed C–H amination, which also works for N–O bond cleavage in Rh, Ru, and Pd analogous systems. These results could provide new understanding of C–H amination.

scholarly journals A Review of Preparation Strategies for α-MoC1-x Catalysts

2021 ◽  
Author(s):  
Andrea De Zanet ◽  
Simon A. Kondrat
Keyword(s):  
Low Temperature ◽  
Heterogeneous Catalysts ◽  
Bond Activation ◽  
Catalytic Properties ◽  
Platinum Group Metals ◽  
Synthesis Methods ◽  
Clear Understanding ◽  
Theoretical Studies ◽  
Synthetic Process ◽  
Catalytic Applications

Transition metal carbides are attracting growing attention as robust and affordable alternative heterogeneous catalysts to platinum group metals, for a host of contemporary and established hydrogenation, dehydrogenation, and isomerisation reactions. In particular, the metastable α-MoC1-x phase has been shown to exhibit interesting catalytic properties for low temperature processes reliant on O-H and C-H bond activation. While demonstrating exciting catalytic properties, a significant challenge exists in the application of metastable carbides, namely the challenging procedure for their preparation. In this review we will briefly discuss the properties and catalytic applications of α-MoC1-x, followed by a more detailed discussion on available synthesis methods and important parameters that influence carbide properties. Techniques are contrasted with properties of phase, surface area, morphology and Mo:C being considered. Further, we briefly relate these observations to experimental and theoretical studies of α-MoC1-x in catalytic applications. Synthetic strategies discussed are, the original temperature programmed ammonolysis followed by carburisation, alternative oxycarbide or hydrogen bronze precursor phases, heat treatment of moybdate-amide compounds and other low temperature synthetic routes. The importance of carbon removal and catalyst passivation in relation to surface and bulk properties are also discussed. Novel techniques that by-pass the apparent bottle neck of ammonolysis are reported, however a clear understanding of intermediate phases is required to be able to fully apply these techniques. Pragmatically, the scaled application of these techniques requires the pre-pyrolysis wet chemistry to be simple and scalable. Further, there is a clear opportunity to correlate observed morphologies/phases and catalytic properties with findings from computational theoretical studies. Detailed characterisation throughout the synthetic process is essential and will undoubtedly provide fundamental insights that can be used for the controllable and scalable synthesis of metastable α-MoC1-x.

Computational approaches to the determination of active site structures and reaction mechanisms in heterogeneous catalysts

2005 ◽  
Vol 363 (1829) ◽  
pp. 913-936 ◽  
Author(s):  
C.R.A Catlow ◽  
S.A French ◽  
A.A Sokol ◽  
J.M Thomas
Keyword(s):  
Active Site ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Heterogeneous Catalysts ◽  
Bond Activation ◽  
Molecular Cluster ◽  
Chemical Methods ◽  
Functional Theory ◽  
Quantum Chemical Methods

We apply quantum chemical methods to the study of active site structures and reaction mechanisms in mesoporous silica and metal oxide catalysts. Our approach is based on the use of both molecular cluster and embedded cluster (QM/MM) techniques, where the active site and molecular complex are described using density functional theory (DFT) and the embedding matrix simulated by shell model potentials. We consider three case studies: alkene epoxidation over the microporous TS-1 catalyst; methanol synthesis on ZnO and Cu/ZnO and C–H bond activation over Li-doped MgO.

Triplet–triplet energy transfer reaction to cis-stilbene: a dual thermal bond activation mechanism

2005 ◽  
Vol 401 (4-6) ◽  
pp. 483-486 ◽  
Author(s):  
Jacques Lalevee ◽  
Xavier Allonas ◽  
Jean Pierre Fouassier
Keyword(s):  
Energy Transfer ◽  
Transfer Reaction ◽  
Bond Activation ◽  
Activation Mechanism ◽  
Triplet Energy ◽  
Triplet Energy Transfer

The H-Bond activation mechanism and enantioselectivity in stepwise conjugate amine addition promoted by hydroxyl-thiourea catalyst

2011 ◽  
Vol 111 (15) ◽  
pp. 4206-4213 ◽  
Author(s):  
Nan Lu ◽  
Dezhan Chen ◽  
Shizhen Mi ◽  
Guiqiu Zhang ◽  
Honghong Zhang
Keyword(s):  
Bond Activation ◽  
Activation Mechanism ◽  
Amine Addition

scholarly journals Molecular heterogeneous catalysts derived from bipyridine-based organosilica nanotubes for C–H bond activation

2017 ◽  
Vol 8 (6) ◽  
pp. 4489-4496 ◽  
Author(s):  
Shengbo Zhang ◽  
Hua Wang ◽  
Mei Li ◽  
Jinyu Han ◽  
Xiao Liu ◽  
...  
Keyword(s):  
Heterogeneous Catalysts ◽  
Bond Activation ◽  
Highly Active

The present study described bipyridine-based organosilica nanotubes with ∼50 nm length; these nanotubes provide highly active and robust molecular iridium heterogeneous catalysts for C–H oxidation of heterocycles and cycloalkanes as well as C–H borylation of arenes.

C–H bond activation in hydrocarbon oxidation on heterogeneous catalysts

1999 ◽  
Vol 47 (1-4) ◽  
pp. 229-234 ◽  
Author(s):  
R. Burch ◽  
D.J. Crittle ◽  
M.J. Hayes
Keyword(s):  
Heterogeneous Catalysts ◽  
Bond Activation ◽  
Hydrocarbon Oxidation
Sign in / Sign up

Export Citation Format

Share Document