Radical Scavenging Ability of Gallic Acid toward OH and OOH Radicals. Reaction Mechanism and Rate Constants from the Density Functional Theory

2014 ◽  
Vol 118 (35) ◽  
pp. 10380-10389 ◽  
Author(s):  
Tiziana Marino ◽  
Annia Galano ◽  
Nino Russo
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Gallic Acid ◽  
Rate Constants ◽  
Density Functional ◽  
Radical Scavenging ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Radical Scavenging Ability

Selective hydrogenation of cinnamaldehyde catalyzed by Co-doped Pt clusters: a density functional theoretical study

RSC Advances ◽  
2016 ◽  
Vol 6 (91) ◽  
pp. 88277-88286 ◽  
Author(s):  
Laicai Li ◽  
Wei Wei ◽  
Wei Wang ◽  
Xiaolan Wang ◽  
Lin Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Selective Hydrogenation ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Co Doped

The reaction mechanism of the selective hydrogenation of cinnamaldehyde catalyzed by pure Pt clusters and Co-doped Pt clusters was studied by the density functional theory.

scholarly journals Thermodynamic prediction of proton and hydrogen atom abstraction in dehydroascorbic acid and its bicyclic form

2021 ◽  
Vol 14 (1) ◽  
pp. 32-37
Author(s):  
Dagmar Štellerová ◽  
Vladimír Lukeš
Keyword(s):  
Vitamin C ◽  
Density Functional ◽  
Radical Scavenging ◽  
Dehydroascorbic Acid ◽  
Polarizable Continuum Model ◽  
Basis Set ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Radical Scavenging Ability ◽  
Polarizable Continuum

Abstract Conformation analysis of dehydroascorbic acid and its bicyclic form was performed using the density functional theory. For the energetically preferred conformations, ionization potentials (IP) and bond dissociation enthalpies (BDE) were calculated using the B3LYP functional and 6-311++G** basis set. The effects of aqueous solution were estimated using the solvation model based on density (SMD) and the polarizable continuum model (IEF-PCM). The obtained results were compared with available experimental data for reference L-ascorbic acid (vitamin C). Our calculations indicate that the investigated bicyclic metabolic product of vitamin C can also exhibit limited radical scavenging ability due to the thermodynamically preferred dissociation of tertiary —CH bonds.

Insight into the reaction mechanism and chemoselectivity in the cycloaddition of ynamides and isoxazoles with H2O

2020 ◽  
Vol 10 (1) ◽  
pp. 240-251 ◽  
Author(s):  
Lin Zhou ◽  
Li Yang ◽  
Songshan Dai ◽  
Yuanyuan Gao ◽  
Ran Fang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Model Systems ◽  
Bronsted Acid ◽  
Functional Theory ◽  
Co Catalyst ◽  
The Density Functional Theory ◽  
Brönsted Acid ◽  
Insight Into

The mechanism and chemoselectivity in the cycloaddition of ynamides and isoxazoles have been explored by the density functional theory (DFT) in model systems composed of a Brønsted acid (HNTf2), gold(i) [IPrAuNTf2] or platinum(ii) (PtCl2/CO) catalyst.

Catalytic synthesis of non-carbon fuel NH3 from easily available N2 and H2O over FeO(100) surface: study of reaction mechanism using the density functional theory

2019 ◽  
Vol 43 (25) ◽  
pp. 10066-10072 ◽  
Author(s):  
Xin Song ◽  
Lina Sun ◽  
Ping Ning ◽  
Chi Wang ◽  
Xin Sun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Catalytic Synthesis ◽  
Functional Theory ◽  
Oh Groups ◽  
Surface Study ◽  
The Density Functional Theory

The existence of –OH groups changed the controlling step from the dissociation of N2 to the formation of –NH2.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

scholarly journals Catalyzed Ethanol Chemical Looping Gasification Mechanism on the Perfect and Reduced Fe2O3 Surfaces

Energies ◽  
2021 ◽  
Vol 14 (6) ◽  
pp. 1663
Author(s):  
Laixing Luo ◽  
Xing Zheng ◽  
Jianye Wang ◽  
Wu Qin ◽  
Xianbin Xiao ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Oxygen Carrier ◽  
Catalytic Decomposition ◽  
Density Functional Theory Calculations ◽  
Chemical Looping ◽  
Functional Theory ◽  
Barrier Energy ◽  
Gasification Technology

Biomass chemical looping gasification (CLG) is a novel gasification technology for hydrogen production, where the oxygen carrier (OC) transfers lattice oxygen to catalytically oxidize fuel into syngas. However, the OC is gradually reduced, showing different reaction activities in the CLG process. Fully understanding the CLG reaction mechanism of fuel molecules on perfect and reduced OC surfaces is necessary, for which the CLG of ethanol using Fe2O3 as the OC was introduced as the probe reaction to perform density functional theory calculations to reveal the decomposition mechanism of ethanol into the synthesis gas (including H2, CH4, ethylene, formaldehyde, acetaldehyde, and CO) on perfect and reduced Fe2O3(001) surfaces. When Fe2O3(001) is reduced to FeO0.375(001), the calculated barrier energy decreases and then increases again, suggesting that the reduction state around FeO(001) favors the catalytic decomposition of ethanol to produce hydrogen, which proves that the degree of reduction has an important effect on the CLG reaction.

scholarly journals Molecular simulation on mechanism of thiophene hydrodesulfurization on surface of Ni2P

2021 ◽  
pp. 014459872199495
Author(s):  
Songjian Du ◽  
Tingting Li ◽  
Xinwei Wang ◽  
Liqiang Zhang ◽  
Zhengda Yang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Heavy Oil ◽  
Density Functional ◽  
Reaction Path ◽  
Functional Theory ◽  
Thiophene Hydrodesulfurization ◽  
Cracking Reaction ◽  
Materials Studio ◽  
Optimal Reaction

Hydrodesulfurization reaction, as the last step of hydrothermal cracking reaction, is of great significance for the reduction of viscosity and desulfurization of heavy oil. Based on Density Functional Theory and using Dmol3 module of Materials Studio, this research simulated the adsorption and hydrodesulfurization of thiophene on Ni2P (001) surface, and discussed the hydrodesulfurization reaction mechanism of thiophene on Ni2P (001) surface. It was found that the direct hydrodesulfurization of thiophene had more advantages than the indirect hydrodesulfurization of thiophene. Finally, the optimal reaction path was determined: C4H4S+H2→C4H6.

scholarly journals Study on the interaction between catechin and cholesterol by the density functional theory

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Micelle Formation ◽  
Aromatic Rings ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

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