scholarly journals QM/MM study of the stability of dimethyl ether in zeolites H-ZSM-5 and H-Y

2020 ◽  
Author(s):  
Stefan Adrian F Nastase ◽  
C. Richard A. Catlow ◽  
Andrew J Logsdail
Keyword(s):  
Dimethyl Ether ◽  
Carbon Sources ◽  
Carbon Bond ◽  
Methanol To Hydrocarbons ◽  
Carbon Carbon Bond ◽  
Higher Hydrocarbons ◽  
The Stability

The methanol-to-hydrocarbons (MTH) process transforms C1 carbon sources to higher hydrocarbons, but details of the mechanism that leads to the formation of the first carbon-carbon bond remain unclear. Here, we...

Direct Mechanism of the First Carbon-Carbon Bond Formation in the Methanol-to-Hydrocarbons Process

2017 ◽  
Vol 129 (31) ◽  
pp. 9167-9171 ◽  
Author(s):  
Xinqiang Wu ◽  
Shutao Xu ◽  
Wenna Zhang ◽  
Jindou Huang ◽  
Jinzhe Li ◽  
...  
Keyword(s):  
Bond Formation ◽  
Carbon Bond ◽  
Direct Mechanism ◽  
Methanol To Hydrocarbons ◽  
Carbon Carbon Bond

scholarly journals Cooperativity between Al Sites Promotes Hydrogen Transfer and Carbon–Carbon Bond Formation upon Dimethyl Ether Activation on Alumina

2015 ◽  
Vol 1 (6) ◽  
pp. 313-319 ◽  
Author(s):  
Aleix Comas-Vives ◽  
Maxence Valla ◽  
Christophe Copéret ◽  
Philippe Sautet
Keyword(s):  
Dimethyl Ether ◽  
Hydrogen Transfer ◽  
Bond Formation ◽  
Carbon Bond ◽  
Carbon Carbon Bond

scholarly journals Innenrücktitelbild: Direct Mechanism of the First Carbon-Carbon Bond Formation in the Methanol-to-Hydrocarbons Process (Angew. Chem. 31/2017)

2017 ◽  
Vol 129 (31) ◽  
pp. 9369-9369
Author(s):  
Xinqiang Wu ◽  
Shutao Xu ◽  
Wenna Zhang ◽  
Jindou Huang ◽  
Jinzhe Li ◽  
...  
Keyword(s):  
Bond Formation ◽  
Carbon Bond ◽  
Direct Mechanism ◽  
Methanol To Hydrocarbons ◽  
Carbon Carbon Bond

Direct Mechanism of the First Carbon-Carbon Bond Formation in the Methanol-to-Hydrocarbons Process

2017 ◽  
Vol 56 (31) ◽  
pp. 9039-9043 ◽  
Author(s):  
Xinqiang Wu ◽  
Shutao Xu ◽  
Wenna Zhang ◽  
Jindou Huang ◽  
Jinzhe Li ◽  
...  
Keyword(s):  
Bond Formation ◽  
Carbon Bond ◽  
Direct Mechanism ◽  
Methanol To Hydrocarbons ◽  
Carbon Carbon Bond

The first carbon-carbon bond formation mechanism in methanol-to-hydrocarbons process over chabazite zeolite

Chem ◽  
2021 ◽  
Author(s):  
Tantan Sun ◽  
Wei Chen ◽  
Shutao Xu ◽  
Anmin Zheng ◽  
Xinqiang Wu ◽  
...  
Keyword(s):  
Formation Mechanism ◽  
Bond Formation ◽  
Carbon Bond ◽  
Methanol To Hydrocarbons ◽  
Carbon Carbon Bond

scholarly journals The Synergetic and Multifaceted Nature of Carbon-Carbon Rotation Reveals the Origin of Stability for Bulky Alkane Dimers

2022 ◽  
Author(s):  
Shubin Liu ◽  
Xinjie Wan ◽  
Xin He ◽  
Meng Li ◽  
Bin Wang ◽  
...  
Keyword(s):  
Density Functional ◽  
Dominant Factor ◽  
Dispersion Force ◽  
Dispersion Interactions ◽  
Functional Theory ◽  
Carbon Bond ◽  
Information Theoretic ◽  
Carbon Carbon Bond ◽  
Alkyl Groups ◽  
The Stability

Designing compounds with as long carbon-carbon bond distances as possible to challenge conventional chemical wisdom is of current interest in the literature. These compounds with exceedingly long bond lengths are commonly believed to be stabilized by dispersion interactions. In this work, we build nine dimeric models with varying sizes of alkyl groups, let the carbon-carbon bond flexibly rotate, and then analyze rotation barriers with energy decomposition and information-theoretic approaches in density functional theory. Our results show that these rotations lead to extraordinarily elongated carbon-carbon bond distances and rotation barriers are synergetic and multifaceted in nature. The dominant factor contributing to the stability of the dimers with bulky alkane groups is not the dispersion force but the electrostatic interaction with steric and exchange-correlation effects playing minor yet indispensable roles.

Carbon Dioxide-Mediated C(sp2)–H Arylation of Primary and Secondary Benzylamines

2018 ◽  
Author(s):  
Mohit Kapoor ◽  
Pratibha Chand-Thakuri ◽  
Michael Young
Keyword(s):  
Carbon Dioxide ◽  
Transition Metal ◽  
Bond Activation ◽  
Bond Formation ◽  
Carbon Bond ◽  
Chelate Effect ◽  
Free Amine ◽  
Carbon Carbon Bond ◽  
New Strategy ◽  
Metal Catalyzed

Carbon-carbon bond formation by transition metal-catalyzed C–H activation has become an important strategy to fabricate new bonds in a rapid fashion. Despite the pharmacological importance of <i>ortho</i>-arylbenzylamines, however, effective <i>ortho</i>-C–C bond formation from C–H bond activation of free primary and secondary benzylamines using Pd<sup>II</sup> remains an outstanding challenge. Presented herein is a new strategy for constructing <i>ortho</i>-arylated primary and secondary benzylamines mediated by carbon dioxide (CO<sub>2</sub>). The use of CO<sub>2</sub> is critical to allowing this transformation to proceed under milder conditions than previously reported, and that are necessary to furnish free amine products that can be directly used or elaborated without the need for deprotection. In cases where diarylation is possible, a chelate effect is demonstrated to facilitate selective monoarylation.

Catalytic Enantioselective Benzylation Directly from Aryl Acetic Acids

2018 ◽  
Author(s):  
Patrick Moon ◽  
Zhongyu Wie ◽  
Rylan Lundgren
Keyword(s):  
Functional Group ◽  
Terminal Event ◽  
Radical Intermediates ◽  
Carbon Carbon Bond ◽  
Or Groups ◽  
Reaction Proceeds ◽  
Wide Availability ◽  
Metal Catalyzed ◽  
The Stability ◽  
Acetic Acids

The stability and wide availability of carboxylic acids make them valuable reagents in chemical synthesis. Most transition metal catalyzed processes using carboxylic acid substrates are initiated by a decarboxylation event that generates reactive carbanion or radical intermediates. Developing enantioselective methodologies relying on these principles can be challenging, as highly reactive species tend to react indiscriminately without selectivity. Furthermore, anionic or radical intermediates generated from decarboxylation can be incompatible with protic and electrophilic functionality, or groups that undergo trapping with radicals. We demonstrate that metal-catalyzed enantioselective benzylation reactions of allylic electrophiles can occur directly from aryl acetic acids. The reaction proceeds via a pathway in which decarboxylation is the terminal event, occurring after stereoselective carbon–carbon bond formation. The mechanistic features of the process enable enantioselective benzylation without the generation of a highly basic nucleophile. Thus, the process has broad functional group compatibility that would not be possible employing established protocols.<br>

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