DFT Study of the Mechanisms of In Water Au I Catalyzed

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教师信息简介 - 四川大学化学学

Theoretical study on mechanism of CO oxidation catalyzed by Au-2n(-) (n=1, 2). Acta Chimica Sinica 2008,66 ... 187. Dian-Yong Tang, Chang-Wei Hu, DFT study on 66 ...

A DFT Study of the cis-Dihydroxylation of Nitroaromatic .

A DFT Study of the cis-Dihydroxylation of Nitroaromatic Compounds Catalyzed by Nitrobenzene Dioxygenase. Anna Pabis, Inacrist Geronimo, ... Alternative mechanisms arising from direct reaction with Fe III –OOH are also explored to compare the activation barriers of substrate oxidation ...

Density Functional Theory Studies on the Mechanism of .

Density Functional Theory Studies on the Mechanism of Activation Formic Acid Catalyzed by Transition Metal Oxide MoO GUAN Jun-Xia;LIANG Yan;YANG Jing;YANG Xiao ...

DFT Study of the Mechanisms of In Water Au(I)-Catalyzed .

in the presence of water.6 Despite the previously mentioned progress, little is known about the detailed mechanisms of how water assists or catalyzes these on water or in water reactions.7 Zhang and Wang recently discovered an efficient method to synthesize cyclopentenones through Au(I)-catalyzed tandem

Mechanism of Oxidation Reactions Catalyzed by .

An early DFT study by Shaik et al.96 used the pure functional BP86 and partial geometry optimization. ... DFT geometries and mechanisms for the protonation bonding to ...

DFT Study of Water Assisted Hydrogen Dissociation on Gold .

DFT Study of Water Assisted Hydrogen Dissociation on Gold Nanoparticles: CHEN Jia-li, ZHANG Xia-guang, WU De-yin *, TIAN Zhong-qun: Department of Chemistry,College of Chemistry and Chemical Engineering, State Key Laboratory of Physical Chemistry of Solid Surfaces, Xiamen University, Xiamen 361005, Fujian, China

production mechanisms arXiv:1701.03179v1 [physics.chem-ph .

is required more water to transfer catalysts from the organic phase to an aqueous phase. Therefore, the separation is more expensive for the nal ... Another DFT/B3LYP study[31, 32] was ... give insights into the mechanisms behind the Au-catalyzed transesteri cation 6. of triacetin, as a model of a triglyceride. This may open new routes to

Comparison of Three Reaction Mechanisms for the Water Gas .

A detailed density functional theory (DFT) investigation revealed three possible mechanisms (redox mechanism, carboxyl mechanism, and formate intermediate mechanism) for the water-gas shift reaction on Au(111) surface. All the pertinent species (H2O, CO, OH, O, H, CO2, COOH, HCOO) were calculated. We obtained their preferred adsorption sites.

Open Repository of National Natural Science Foundation of .

Theoretical study on copper-catalyzed reaction of hydrosilan... Role of Acetate and Water in the Water-Assisted Pd(OAc)(2)-C... Theoretical Studies on a New Class of C ...

Mechanisms of metal-catalyzed cycloisomerizations of o .

A theoretical investigation of the mechanism and regioselectivity of the InCl 3 - and Au(I)-catalyzed cycloisomerization of o-propargylbiphenyl as well as the InCl 3-catalyzed cycloisomerization of o-allenylbiphenyl has been carried out with the aid of DFT calculations.The calculation results reveal that the Au(I)-catalyzed cycloisomerization of o-propargylbiphenyl occurs exclusively via 6-exo ...

Reaction Mechanism and the Regioselectivity of Cu .

Abstract: Transition metal-catalyzed carbon-carbon bond formation utilizing CO 2 is of great importance. The heteroatom functionality and CO 2 are simultaneously and catalytically incorporated into unsaturated substrates to form highly functionalized carboxylic acid derivatives. Here, density functional theory (DFT) is used to study the reaction mechanisms of the Cu-catalyzed silacarboxylation ...

Gold(I)-catalyzed [4 + 1]/[4 + 3] annulations of diazo .

DFT calculations have been conducted to unravel the mechanisms and chemoselectivities of Au(I)-catalyzed couplings of phenyl diazoacetate with phenyl unsaturated aliphatic alcohols . However, the detailed mechanism of hexahydro-1,3,5-triazine as the 1,4-dipole to couple with diazo compound have not yet been reported.


Conjugated diene-assisted allylic C-H bond activation: cationic Rh(I)-catalyzed syntheses of polysubstituted tetrahydropyrroles, tetrahydrofurans, and cyclopentanes from Yu ...

Catalytic mecha nisms of Au11 a nd Au11 ... - SpringerLi

Abstract. The oxidation of CO catalyzed by clusters of Au 11, Au 10 Pt and Au 9 Pt 2 was investigated using the M06 functional suite of the density functional theory. Au and Pt atoms were described with the double-ζ valence basis set Los Alamos National Laboratory 2-double-z (LanL2DZ), whereas the standard 6-311++G(d,p) basis set was employed for the C and O atoms.

DFT Study of the Mechanisms of In Water Au(I)-Catalyzed .

Request PDF on ResearchGate | DFT Study of the Mechanisms of In Water Au(I)-Catalyzed Tandem [3,3]-Rearrangement/Nazarov Reaction/[1,2]-Hydrogen Shift of Enynyl Acetates: A Proton-Transport ...

Computational Mechanisms of Au and Pt ... - Rakuten Ko

Read "Computational Mechanisms of Au and Pt Catalyzed Reactions" by available from Rakuten Kobo. Sign up today and get $5 off your first purchase. Structure, Bonding, and Reactivity of Reactant Complexes and Key Intermediates, by Elena Soriano and José Marco-Contelle...