scholarly journals Photocatalyzed cycloaromatization of vinylsilanes with arylsulfonylazides

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Fengjuan Chen ◽  
Youxiang Shao ◽  
Mengke Li ◽  
Can Yang ◽  
Shi-Jian Su ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Biological Activity ◽  
Reaction Mechanism ◽  
Physicochemical Properties ◽  
Visible Light ◽  
Density Functional ◽  
Covalent Radius ◽  
Smiles Rearrangement ◽  
Functional Theory ◽  
Energy Profiles

AbstractSila-molecules have recently attracted attention due to their promising applications in medical and industrial fields. Compared with all-carbon parent compounds, the different covalent radius and electronegativity of silicon from carbon generally endow the corresponding sila-analogs with unique biological activity and physicochemical properties. Vinylsilanes feature both silyl-hyperconjugation effect and versatile reactivities, developing vinylsilane-based Smiles rearrangement will therefore provide an efficient platform to assemble complex silacycles. Here we report a practical Ir(III)-catalyzed cycloaromatization of ortho-alkynylaryl vinylsilanes with arylsulfonyl azides for delivering naphthyl-fused benzosiloles under visible-light photoredox conditions. The combination of experiments and density functional theory (DFT) energy profiles reveals the reaction mechanism involving α-silyl radical Smiles rearrangement.

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.

Electronic Structure and Optical Properties of Non-Metals (N, F, P, Cl, S)-Doped Cubic NaTaO3 by Density Functional Theory

2009 ◽  
Vol 79-82 ◽  
pp. 1245-1248 ◽  
Author(s):  
Pei Lin Han ◽  
Xiao Jing Wang ◽  
Yan Hong Zhao ◽  
Chang He Tang
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electronic Structure ◽  
Visible Light ◽  
Absorption Edge ◽  
Density Functional ◽  
Red Shift ◽  
Functional Theory ◽  
Photoactive Materials ◽  
Metal Doped

Electronic structure and optical properties of non-metals (N, S, F, P, Cl) -doped cubic NaTaO3 were investigated systematically by density functional theory (DFT). The results showed that the substitution of (N, S, P, Cl) for O in NaTaO3 was effective in narrowing the band-gap relative to the F-doped NaTaO3. The larger red shift of the absorption edge and the higher visible light absorption at about 520 nm were found for the (N and P)-doped NaTaO3. The excitation from the impurity states to the conduction band may account for the red shift of the absorption edge in an electron-deficiency non-metal doped NaTaO3. The obvious absorption in the visible light region for (N and P)-doped NaTaO3 provides an important guidance for the design and preparation of the visible light photoactive materials.

Density Functional Theory Study of Thiophene Desulfurization and Conversion of Desulfurization Product on Ni(111) Surface and Ni55 Cluster: Implication for the Mechanism of Reactive Adsorption Desulfurization over Ni/ZnO Catalysts

2021 ◽  
Author(s):  
Houyu Zhu ◽  
Xin Li ◽  
Naiyou Shi ◽  
Xuefei Ding ◽  
Zehua Yu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Active Center ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Reactive Adsorption ◽  
Adsorption Desulfurization

Ni/ZnO catalysts have been well recognized by industry and academia for exhibiting excellent desulfurization activities. However, intrinsic reaction mechanism on Ni active center is still obscure. Herein, we performed periodic...

Insights into the hydrogenation mechanism of nitrobenzene to aniline on Pd3/Pt(111): a density functional theory study

RSC Advances ◽  
2015 ◽  
Vol 5 (43) ◽  
pp. 34319-34326 ◽  
Author(s):  
Lianyang Zhang ◽  
Junhui Jiang ◽  
Wei Shi ◽  
Shengjie Xia ◽  
Zheming Ni ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Direct Route

The hydrogenation mechanism of nitrobenzene to aniline on Pd3/Pt(111) surface preferentially follows the direct route and fits best the Jackson reaction mechanism (mechanism B).

The effect of defects on the catalytic activity of single Au atom supported carbon nanotubes and reaction mechanism for CO oxidation

2017 ◽  
Vol 19 (33) ◽  
pp. 22344-22354 ◽  
Author(s):  
Sajjad Ali ◽  
Tian Fu Liu ◽  
Zan Lian ◽  
Bo Li ◽  
Dang Sheng Su
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Catalytic Activity ◽  
Carbon Nanotube ◽  
Reaction Mechanism ◽  
Co Oxidation ◽  
Density Functional ◽  
Functional Theory ◽  
Single Walled Carbon Nanotube ◽  
Wales Defect

The mechanism of CO oxidation by O2 on a single Au atom supported on pristine, mono atom vacancy (m), di atom vacancy (di) and the Stone Wales defect (SW) on single walled carbon nanotube (SWCNT) surface is systematically investigated theoretically using density functional theory.

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