scholarly journals Topological investigation of the reaction mechanism of glycerol carbonate decomposition by bond evolution theory

RSC Advances ◽  
2021 ◽  
Vol 11 (17) ◽  
pp. 10083-10093
Author(s):  
Abel Idrice Adjieufack ◽  
Vincent Liégeois ◽  
Ibrahim Mbouombouo Ndassa ◽  
Benoît Champagne
Keyword(s):  
Reaction Mechanism ◽  
Decomposition Product ◽  
Glycerol Carbonate ◽  
Evolution Theory ◽  
Carbonate Decomposition

ELFs of glycerol carbonate and of its kinetic and thermodynamic decomposition product, 3-hydroxypropanal (+CO2).

scholarly journals Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory

2017 ◽  
Vol 19 (43) ◽  
pp. 29031-29046 ◽  
Author(s):  
Juan Andrés ◽  
Patricio González-Navarrete ◽  
Vicent Sixte Safont ◽  
Bernard Silvi
Keyword(s):  
Reaction Mechanism ◽  
Reaction Mechanisms ◽  
Electron Flow ◽  
Evolution Theory ◽  
Reaction Progress ◽  
Flow Processes

The BET study provides the nature of the reaction mechanism by finding the electronic flow processes along the reaction progress.

scholarly journals Analysis of Suspended Potential Discharge Defects by SF6 Decomposition Products

2021 ◽  
Vol 898 (1) ◽  
pp. 012009
Author(s):  
Lijun Fu ◽  
Yanling Guan ◽  
Liang Zhang ◽  
Jian Zhang
Keyword(s):  
Reaction Mechanism ◽  
Decomposition Product ◽  
Circuit Breaker ◽  
Normal Operation ◽  
Forming Process ◽  
Decomposition Products ◽  
Iron Aluminum ◽  
Column Type ◽  
Sf6 Decomposition ◽  
Solid Decomposition

Abstract The type and content of SF6 decomposition products are directly related to the type, location and degree of fault. Based on the analysis of the abnormal SF6 gas decomposition product content and discharge type of 126kV Porcelain Column type circuit breaker, the potential fault of the circuit breaker is judged to be suspension potential discharge fault. After disassembling the circuit breaker, it is found that the abnormal phase of the insulation rod is deformed, the pin become thin, and there are solid decomposition products, the sulfides and fluoride, which are mainly composed of iron, aluminum, chromium and manganese, further confirm that the potential fault of the circuit breaker is suspension potential discharge fault. The forming process and reaction mechanism of the suspended potential discharge fault are analyzed. Once the fault occurs, its function will promote the development of the fault. The influence of the suspension potential discharge fault on the performance of the circuit breaker is also analyzed. When the suspension potential discharge fault exists, it will cause the abnormality and even affect the normal operation of the circuit breake.

Arylation of enelactams using TIPSOTf: reaction scope and mechanistic insight

2021 ◽  
Author(s):  
Tomasz J. Idzik ◽  
Zofia M. Myk ◽  
Łukasz Struk ◽  
Magdalena Perużyńska ◽  
Gabriela Maciejewska ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Multinuclear Nmr ◽  
Mechanistic Insight ◽  
Nmr Study ◽  
Wide Range

Triisopropylsilyltrifluoromethanesulfonate can be effectively used for the arylation of a wide range of enelactams. The multinuclear NMR study provided deep insights into the reaction mechanism.

Theoretical study of the ketonization reaction mechanism of acetic acid over SiO2

2009 ◽  
Author(s):  
Mendel Fleisher ◽  
E. Lukevics ◽  
L. Leite ◽  
D. Jansone ◽  
K. Edolfa ◽  
...  
Keyword(s):  
Acetic Acid ◽  
Reaction Mechanism ◽  
Theoretical Study

OPTIMIZATION OF A SURROGATE REDUCED AVIATION FUEL-AIR REACTION MECHANISM USING A GENETIC ALGORITHM

Clean Air ◽  
2007 ◽  
Vol 8 (1) ◽  
pp. 1-24
Author(s):  
M. Pourkashanian ◽  
N. S. Mera ◽  
Lionel Elliott ◽  
C. W. Wilson ◽  
Derek B. Ingham ◽  
...  
Keyword(s):  
Genetic Algorithm ◽  
Reaction Mechanism ◽  
Aviation Fuel

Ligand-Enabled γ-C(sp3)–H Olefination of Free Carboxylic Acids

2020 ◽  
Author(s):  
Kiron Kumar Ghosh ◽  
Alexander Uttry ◽  
Francesca Ghiringhelli ◽  
Arup Mondal ◽  
Manuel van Gemmeren
Keyword(s):  
Reaction Mechanism ◽  
Carboxylic Acids ◽  
Michael Addition ◽  
Kinetic Studies ◽  
Wide Range ◽  
Palladium Catalyzed

We report the ligand enabled C(sp3)–H activation/olefination of free carboxylic acids in the γ-position. Through an intramolecular Michael-addition, δ-lactones are obtained as products. Two distinct ligand classes are identified that enable the challenging palladium-catalyzed activation of free carboxylic acids in the γ-position. The developed protocol features a wide range of acid substrates and olefin reaction partners and is shown to be applicable on a preparatively useful scale. Insights into the underlying reaction mechanism obtained through kinetic studies are reported.<br>

Reactions of an Aluminium(I) Reagent with 1,2-, 1,3- and 1,5-Dienes: Dearomatisation, Reversibility, and a Pericyclic Mechanism

2019 ◽  
Author(s):  
Clare Bakewell ◽  
Martí Garçon ◽  
Richard Y Kong ◽  
Louisa O'Hare ◽  
Andrew J. P. White ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Dft Calculations ◽  
Transition State ◽  
Reaction Pathways ◽  
Aromatic Rings ◽  
Aromatic Character ◽  
Pericyclic Reaction

The reactions of an aluminium(I) reagent with a series of 1,2-, 1,3- and 1,5-dienes are reported. In the case of 1,3-dienes the reaction occurs by a pericyclic reaction mechanism, specifically a cheletropic cycloaddition, to form aluminocyclopentene containing products. This mechanism has been interrogated by stereochemical experiments and DFT calculations. The stereochemical experiments show that the (4+1) cycloaddition follows a suprafacial topology, while calculations support a concerted albeit asynchronous pathway in which the transition state demonstrates aromatic character. Remarkably, the substrate scope of the (4+1) cycloaddition includes dienes that are either in part, or entirely, contained within aromatic rings. In these cases, reactions occur with dearomatisation of the substrate and can be reversible. In the case of 1,2- or 1,5-dienes complementary reactivity is observed; the orthogonal nature of the C=C π-bonds (1,2-diene) and the homoconjugated system (1,5-diene) both disfavour a (4+1) cycloaddition. Rather, reaction pathways are determined by an initial (2+1) cycloaddition to form an aluminocyclopropane intermediate which can in turn undergo insertion of a further C=C π-bond leading to complex organometallic products that incorporate fused hydrocarbon rings.

A Paramedic Treatment for Modeling Explicitly Solvated Chemical Reaction Mechanisms

2018 ◽  
Author(s):  
Yasemin Basdogan ◽  
John Keith
Keyword(s):  
Reaction Mechanism ◽  
Chemical Reaction ◽  
Reaction Mechanisms ◽  
Reaction Pathway ◽  
Optimization Procedure ◽  
Cost Effective ◽  
Chemical Reaction Mechanisms ◽  
Solvent Molecules ◽  
Dynamics Simulations ◽  
Mbh Reaction

<div> <div> <div> <p>We report a static quantum chemistry modeling treatment to study how solvent molecules affect chemical reaction mechanisms without dynamics simulations. This modeling scheme uses a global optimization procedure to identify low energy intermediate states with different numbers of explicit solvent molecules and then the growing string method to locate sequential transition states along a reaction pathway. Testing this approach on the acid-catalyzed Morita-Baylis-Hillman (MBH) reaction in methanol, we found a reaction mechanism that is consistent with both recent experiments and computationally intensive dynamics simulations with explicit solvation. In doing so, we explain unphysical pitfalls that obfuscate computational modeling that uses microsolvated reaction intermediates. This new paramedic approach can promisingly capture essential physical chemistry of the complicated and multistep MBH reaction mechanism, and the energy profiles found with this model appear reasonably insensitive to the level of theory used for energy calculations. Thus, it should be a useful and computationally cost-effective approach for modeling solvent mediated reaction mechanisms when dynamics simulations are not possible. </p> </div> </div> </div>

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