1、A combination of DFT and kMC to study on the formation mechanism of
In this paper, the mechanism of ethyl acetate generation during ethylene vinyl acetate reaction on PdAu catalysts was systematically investigated using a combination of density functional theory (DFT) and kinetic Monte Carlo (kMC) simulations.
2、Catalytic Performance and Reaction Mechanisms of Ethyl Acetate
Acetaldehyde, ethanol, and acetic acid are the main intermediates in the oxidation of ethyl acetate, and the loading of AuPd x NPs effectively reduces the formation of the toxic by-product acetaldehyde.
3、Enzyme‐Catalyzed Synthesis of Esters in Water
Starting from ethyl acetate or vinyl acetate and an alcohol of choice essentially quantitative yields are achieved with very little waste generation. This opens up a path to clean and green ester syntheses.
4、Emulsion polymerization of ethylene
Emulsion polymerization of ethylene-vinyl acetate-branched vinyl ester using a pressure reactor system.
5、Activation Energy and Reaction Kinetics of Ethyl Acetate Neutral Hydrolysis
One such reaction of interest is the neutral hydrolysis of ethyl acetate, a process that involves breaking down ethyl acetate into its constituent molecules in the presence of water, without the aid of an acidic or basic catalyst.
Synthesis of Ethyl Acetate by the Esterification Process: Process
Ethyl acetate was efficiently synthesized by the esterification process, using con-centrated sulfuric acid as a catalyst.
A combination of DFT and kMC to study on the formation
The preparation of vinyl acetate over PdAu catalysts using ethylene, oxygen and acetic acid as raw materials is one of the mainstream processes for the production of vinyl acetate in the world.
MECHANISMS AND CATALYSIS IN VINYL ESTER HYDROLYSIS
Vinyl esters differ from other esters by the possi ble electrophilic addition to the double bond. Thus mercury (ll) and thallium (lll) ions catalyse the reaction, and acid catalysis takes place by ASE2 mechanism at high acidities or when the formed carbenium ion is structurally stabilized.
Kinetics and mechanism of vapor phase vinyl acetate synthesis reaction
Active and selective synthesis of vinyl acetate from ethylene was selected for the process of oxidative acetylation of ethylene with ethanoic acid in the presence of air oxygen, the substance that increases the speed of the chemical reaction was selected for the purpose of the development of the substance that increases the rate of the chemical ...
Mechanistic insights into ethylene catalytic combustion and CO2
Based on these data, the kinetic Monte Carlo method was used to investigate the reaction process of ethylene catalytic combustion, revealing the predominant pathway for CO 2 formation. This research provides targeted strategies for catalyst modification.
In the vast domain of chemistry, chemical reactions form the foundation of material transformation and energy conversion. Among them, the study of reaction mechanisms in organic synthesis is not only crucial for understanding the本质 of chemical reactions but also holds immense value in guiding industrial production and developing new compounds. This article explores the reaction mechanism between two typical organic compounds: ethyl acetate and vinyl ester.
Ethyl acetate is a common organic solvent, while vinyl ester is an important chemical raw material. Through a specific reaction, they can generate new organic compounds. This process is complex and intricate, involving multiple steps and the formation of intermediates. Below, we analyze the mechanism step by step.
The reaction initiates with the carbon-carbon double bond in the vinyl ester molecule. When vinyl ester interacts with ethyl acetate, the double bond in vinyl ester undergoes an addition reaction with the carbonyl group (C=O) in ethyl acetate. This addition reaction often involves the formation of a cyclic structure due to the ability of the olefin’s double bond to form covalent bonds with other atoms or molecules.
Next, we focus on the intermediates formed during the reaction. A key intermediate in this process is ethyl malonate. It arises from the addition reaction between the carbon-carbon double bond of vinyl ester and the carbonyl group of ethyl acetate. The formation of this intermediate marks a new phase in the reaction.
Subsequently, another critical intermediate—ethyl 2-butenoate—emerges. This intermediate forms through further addition reactions between the carbon-carbon double bond of vinyl ester and the carbonyl group of ethyl acetate. During this step, one carbon-carbon double bond is cleaved, resulting in the formation of two new carbon-carbon double bonds and a carboxyl group.
Finally, the reaction reaches its endpoint, yielding the target product: ethyl 2-butenoate. The formation of this product signifies the completion of the reaction.
Throughout the process, we observe that although the reaction begins with two distinct organic compounds—ethyl acetate and vinyl ester—the final product is a全新的 organic compound: ethyl 2-butenoate. This transformation is not merely a simple addition reaction but involves multiple complex steps, including addition, cyclization, and ring-opening.
Additionally, the energy changes during the reaction are noteworthy. Initially, the system exists in a higher energy state due to the presence of the carbon-carbon double bond in vinyl ester. as the reaction proceeds, energy is gradually released, ultimately reaching a relatively stable state.
the reaction between ethyl acetate and vinyl ester is a典型的 organic synthesis reaction, demonstrating the complexity and diversity of chemical reactions. By studying this mechanism, we gain deeper insights into organic synthesis processes, providing valuable experience and inspiration for future chemical research and applications.
