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.

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 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.

Catalytic polymerization of naphthalene by HF/BF3 super acid: an ab initio density functional theory study

2018 ◽  
Vol 20 (36) ◽  
pp. 23311-23319 ◽  
Author(s):  
Po-Yu Yang ◽  
Hsing-Yin Chen ◽  
Shin-Pon Ju ◽  
Chia-Lin Chang ◽  
Gao-Shee Leu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Ab Initio ◽  
Density Functional ◽  
Catalytic Polymerization ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Detailed Reaction Mechanism ◽  
Super Acid

The detailed reaction mechanism of naphthalene catalytic polymerization by HF/BF3 has been investigated by DFT calculations and the directionality of the naphthalene-derived mesophase molecule has been explained.

Oxygen reduction reaction mechanism on P, N co-doped graphene: a density functional theory study

2019 ◽  
Vol 43 (48) ◽  
pp. 19308-19317 ◽  
Author(s):  
Zhao Liang ◽  
Chao Liu ◽  
Mingwei Chen ◽  
Xiaopeng Qi ◽  
Pramod Kumar U. ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Catalytic Activity ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
Reduction Reaction ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Doped Graphene ◽  
Co Doped

DFT calculations confirmed that the P–N coupled site changed the ORR pathway and improved the catalytic activity compared with single doping.

scholarly journals Synthesis of Pyrroles Through the CuH-Catalyzed Coupling of Enynes and Nitriles

2020 ◽  
Author(s):  
Yujing Zhou ◽  
Lin Zhou ◽  
Luke T. Jesikiewicz ◽  
Peng Liu ◽  
Stephen L. Buchwald
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Efficient Method ◽  
Density Functional ◽  
Coupling Reaction ◽  
Copper Hydride ◽  
Reductive Coupling ◽  
Functional Theory ◽  
Subsequent Cyclization

<p>Herein, we describe an efficient method to prepare polysubstituted pyrroles via a copper-hydride (CuH)-catalyzed enyne-nitrile coupling reaction. This protocol accommodates both aromatic and aliphatic substituents and a broad range of functional groups, providing a variety of N-H pyrroles in good yields and with high regioselectivity. We propose that the Cu-based catalyst promotes both the initial reductive coupling and subsequent cyclization steps. Density functional theory (DFT) calculations were performed to elucidate the reaction mechanism.</p>

scholarly journals Anion-Binding-Induced Electrochemical Signal Transduction in Ferrocenylimidazolium: Combined Electrochemical Experimental and Theoretical Investigation

Molecules ◽  
2019 ◽  
Vol 24 (2) ◽  
pp. 238 ◽  
Author(s):  
Tan-Qing Weng ◽  
Yi-Fan Huang ◽  
Lou-Sha Xue ◽  
Jie Cheng ◽  
Shan Jin ◽  
...  
Keyword(s):  
Signal Transduction ◽  
Density Functional Theory ◽  
Dft Calculations ◽  
Theoretical Investigation ◽  
Density Functional ◽  
Anion Binding ◽  
Theoretical Studies ◽  
Functional Theory ◽  
Electrochemical Signal ◽  
Experimental And Theoretical Studies

Five ferrocene alkymethylimidazolium cations 1a–1d and 2 with different alkyl spacer lengths were reinvestigated using voltammetry and density functional theory (DFT) calculations. The voltammetric responses of ligand 2 toward various anions are described in detail. An interesting and unprecedented finding from both experimental and theoretical studies is that coupled electron and intramolecular anion (F−) transfer may be present in these molecules. In addition, it was also observed that, in these studied molecules, the electrostatic attraction interaction toward F− would effectively vanish beyond 1 nm, which was previously reported only for cations.

Computational study on gold-catalyzed (4 + 3) intramolecular cycloaddition of trienyne: mechanism, reactivity and selectivity

RSC Advances ◽  
2016 ◽  
Vol 6 (77) ◽  
pp. 73454-73468 ◽  
Author(s):  
Meng-Ru Li ◽  
Gui-Chang Wang
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Intramolecular Cycloaddition

The reaction mechanism, reactivity and selectivity of the Au(i)-catalyzed intramolecular (4 + 3) cycloaddition of trienyne have been studied by density functional theory (DFT) calculations.

Hydrogenation of CO2 to Methanol Catalyzed by Manganese Pincer Complex: Insights on Mechanism and Solvent Effect

2021 ◽  
Author(s):  
Lin Zhang ◽  
Min Pu ◽  
Ming Lei
Keyword(s):  
Carbon Dioxide ◽  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Dft Calculations ◽  
Solvent Effect ◽  
Density Functional ◽  
Functional Theory ◽  
Hydrogenation Of Co2 ◽  
Pincer Complex ◽  
Hydrogenation Of Carbon Dioxide

Herein density functional theory (DFT) calculations were employed to explore the reaction mechanism of three cascade cycles for the hydrogenation of carbon dioxide to methanol (CO2 + 3H2 → CH3OH...

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