Theoretical studies on the CF3Br+O (3P, 1D) reaction mechanism based on density functional theory and vibrational mode analysis

2004 ◽  
Vol 673 (1-3) ◽  
pp. 43-49 ◽  
Author(s):  
Xueli Cheng ◽  
Yanyun Zhao ◽  
Zhengyu Zhou
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Vibrational Mode ◽  
Mode Analysis ◽  
Theoretical Studies ◽  
Functional Theory

Theoretical studies on Rh(iii)-catalyzed regioselective C–H bond cyanation of indole and indoline

2019 ◽  
Vol 48 (1) ◽  
pp. 168-175 ◽  
Author(s):  
Chao Deng ◽  
Yingxin Sun ◽  
Yi Ren ◽  
Weihua Zhang
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Theoretical Studies ◽  
Functional Theory

Density functional theory calculations were carried out to study the reaction mechanism of the Rh(iii)-catalyzed regioselective C–H cyanation of indole and indoline with N-cyano-N-phenyl-para-methylbenzenesulfonamide (NCTS).

THEORETICAL STUDIES ON THE REACTION MECHANISM OF HNCS WITH CH2CH RADICAL

2007 ◽  
Vol 06 (01) ◽  
pp. 1-12 ◽  
Author(s):  
JIAN-HUA XU ◽  
LAI-CAI LI ◽  
YAN ZHENG ◽  
JUN-LING LIU ◽  
XIN WANG
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Reaction Mechanisms ◽  
Density Functional ◽  
Hydrogen Transfer ◽  
Main Product ◽  
Reaction Pathways ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Ch Radical

The reaction mechanisms of HNCS with CH 2 CH radical have been investigated by density functional theory (DFT). The geometries and harmonic frequencies of the reactants, intermediates, transition states and products have been calculated at the B3LYP/6-311++G(d,p) level. The results show that the reaction is very complicated. Nine possible reaction pathways were identified. The results show that the most feasible reaction channel is the hydrogen-transfer pathway CH 2 CH + HNCS → IMA1 → TSA1 → CH 2 CHH + NCS . The pathway VIC C-S addition channel ( CH 2 CH + HNCS → TSD5 → IMD4 → TSD9 → CH 2 CHS + CNH ) can also occur easily. Ethene and radical NCS is the main product of the studied reaction, and product P8 ( CH 2 CHS and CNH ) may also be observed. Compared with our previous study on the reaction HNCS + CH 2 CH , the present reaction is easier to proceed.

Theoretical studies on the mechanism of Ru(ii)-catalyzed regioselective C–H allylation of indoles with allyl alcohols

2019 ◽  
Vol 48 (25) ◽  
pp. 9181-9186 ◽  
Author(s):  
Chao Deng ◽  
Po Hu ◽  
YouJia Wang ◽  
Shaowei Wang ◽  
Weihua Zhang
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Allyl Alcohols

The reaction mechanism of the Ru(ii)-catalyzed regioselective C–H allylation of indoles with allyl alcohols has been studied by density functional theory (DFT) calculations.

Theoretical studies on the mechanism of Pd2+-catalyzed regioselective C–H acylation of azoxybenzenes with α-oxocarboxylic acids

2018 ◽  
Vol 47 (41) ◽  
pp. 14644-14651
Author(s):  
Po Hu ◽  
Shaowei Wang ◽  
YouJia Wang ◽  
Chao Deng ◽  
Weihua Zhang
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Oxocarboxylic Acids

The reaction mechanism of the Pd2+-catalyzed regioselective C(sp2)–H acylation of azoxybenzenes with α-oxocarboxylic acids has been studied by density functional theory (DFT) calculations.

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.

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