Does the photoredox reaction affect the photorelease of anthraquinone protected benzaldehyde? A time-resolved spectroscopic study

2020 ◽  
Vol 22 (28) ◽  
pp. 15900-15907
Author(s):  
Yan Guo ◽  
Tongyu Xu ◽  
Jiani Ma
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Spectroscopic Study ◽  
Density Functional ◽  
Functional Theory ◽  
Time Resolved ◽  
Time Resolved Spectroscopy ◽  
Dft Computations ◽  
Spectroscopy Studies

Time-resolved spectroscopy studies coupled with the results from density functional theory (DFT) computations were utilized to unravel the photodeprotection reaction mechanism of Aqe-diol-PPG and the photoredox of photoproduct Aqe-diol.

The solvent effect on the photodeprotection of anthraquinone protected carboxylic acid unravelled by time-resolved spectroscopic studies

2019 ◽  
Vol 21 (27) ◽  
pp. 14598-14604 ◽  
Author(s):  
Yan Guo ◽  
Qingqing Song ◽  
Tongyu Xu ◽  
Jiani Ma ◽  
David Lee Phillips
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Carboxylic Acid ◽  
Solvent Effect ◽  
Density Functional ◽  
Spectroscopic Studies ◽  
Functional Theory ◽  
Time Resolved ◽  
Spectroscopy Studies ◽  
Methoxybenzoic Acid

Time-resolved spectroscopy studies coupled with the results from density functional theory (DFT) computations unraveled the photodeprotection reaction mechanism(s) of AQ protected p-methoxybenzoic acid and the solvent effect on the photodeprotection.

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 Ground- and excited-state characteristics in photovoltaic polymer N2200

RSC Advances ◽  
2021 ◽  
Author(s):  
Guanzhao Wen ◽  
Xianshao Zou ◽  
Rong Hu ◽  
Jun Peng ◽  
Zhifeng Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Excited State ◽  
Steady State ◽  
Excited States ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Time Dependent ◽  
Functional Theory ◽  
Time Resolved ◽  
Dependent Density

Ground- and excited-states properties of N2200 have been studied by steady-state and time-resolved spectroscopies as well as time-dependent density functional theory calculations.

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...

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