Studies on the Trapping and Detrapping Transition States of Atomic Hydrogen in Octasilsesquioxane Using the Density Functional Theory B3LYP Method

2000 ◽  
Vol 104 (46) ◽  
pp. 10868-10872 ◽  
Author(s):  
Michiko Mattori ◽  
Koichi Mogi ◽  
Yoshiko Sakai ◽  
Toshiyuki Isobe
Keyword(s):  
Density Functional Theory ◽  
Atomic Hydrogen ◽  
Density Functional ◽  
Transition States ◽  
Functional Theory ◽  
B3lyp Method ◽  
The Density Functional Theory

scholarly journals What Differs on the Enzymatic Acetylation Mechanisms for Arylamines and Arylhydrazines Substrates? A Theoretical Study

2009 ◽  
Vol 2009 ◽  
pp. 1-5
Author(s):  
Qing-An Qiao ◽  
Xiao-Min Sun ◽  
Jie Jing ◽  
Xin Chen ◽  
Hua-Yang Wang ◽  
...  
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Study ◽  
Transition States ◽  
Ring Structure ◽  
Membered Ring ◽  
Functional Theory ◽  
Lone Pairs ◽  
The Density Functional Theory

The acetylation mechanisms of several selected typical substrates from experiments, including arylamines and arylhydrazines, are investigated with the density functional theory in this paper. The results indicate that all the transition states are characterized by a four-membered ring structure, and hydralazine (HDZ) is the most potent substrate. The bioactivity for all the compounds is increased in a sequence ofPABA≈4-AS<4-MA<5-AS≈INH<HDZ. The conjunction effect and the delocalization of the lone pairs of N atom play a key role in the reaction. All the results are consistent with the experimental data.

Investigation on the photodriven catalytic coupling reaction mechanism of p-aminothiophenol on the silver cluster

2015 ◽  
Vol 14 (03) ◽  
pp. 1550019 ◽  
Author(s):  
Lai-Cai Li ◽  
Wei Wang ◽  
Dan Peng ◽  
Rui Pan ◽  
An-Min Tian
Keyword(s):  
Reaction Mechanism ◽  
Density Functional ◽  
Transition States ◽  
Coupling Reaction ◽  
Silver Cluster ◽  
Basis Set ◽  
Functional Theory ◽  
Orbital Interactions ◽  
B3lyp Method ◽  
The Density Functional Theory

The catalytic coupling reaction mechanism for the transformation from p-aminothiophenol (PATP) to 4,4′-dimercaptoazobenzene (4,4′-DMAB) on silver cluster was studied by the density functional theory. All the reactants, intermediates, transition states and products were optimized with B3LYP method at 6-311+G (d, p) basis set (the LanL2DZ basis set was used for Ag atom). Transition states and intermediates have been confirmed by the corresponding vibration analysis and intrinsic reactions coordinate (IRC). In addition, nature bond orbital (NBO) and atoms in molecules (AIM) theories have been used to analyze orbital interactions and bond natures. Consistent with the conclusions reported in the literature, the core of obtaining the production of azobenzene according to the coupling reaction of PATP absorbed on Ag 5 clusters is the elimination of two H atoms. Meanwhile, we find that the effect of illumination in that reaction matters a lot. We also found in PATP molecular that the synergistic catalytic effect of S end absorbed on the catalyzer draws dramatically evident under no illumination conditions, while it draws less obvious under light. According to the paper's conclusion, PATP absorbed on the surface of Ag 5 tends to generate azobenzene easily.

scholarly journals Single-Atom X/g-C3N4(X = Au1, Pd1, and Ru1) Catalysts for Acetylene Hydrochlorination: A Density Functional Theory Study

Catalysts ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 808 ◽  
Author(s):  
Zhou ◽  
Zhu ◽  
Kang
Keyword(s):  
Density Functional Theory ◽  
Energy Barrier ◽  
Density Functional ◽  
Single Atom ◽  
Functional Theory ◽  
Acetylene Hydrochlorination ◽  
B3lyp Method ◽  
The Density Functional Theory ◽  
Catalytic Mechanisms ◽  
Functional Dispersion

The mechanisms of the single-atom X/g-C3N4(X = Au1, Pd1, and Ru1) catalysts for the acetylene hydrochlorination reaction were systematically investigated using the density functional theory (DFT) B3LYP method. The density functional dispersion correction obtained by the DFT-D3 method was taken into account. During the reaction, C2H2 and HCl were well activated and the analysis of the adsorption energy demonstrated the adsorption performance of C2H2 is better than that of HCl. The catalytic mechanisms of the three catalysts consist of one intermediate and two transition states. Moreover, our results showed that the three single-atom catalysts improve the catalytic activity of the reaction to different degrees. The calculated energy barrier declines in the order of Pd1/g-C3N4 > Ru1/g-C3N4 > Au1/g-C3N4, and the energy barrier for the Au1/g-C3N4 catalyst was only 13.66 kcal/mol, proving that single-atom Au1/g-C3N4 may be a potential catalyst for hydrochlorination of acetylene to vinyl chloride.

scholarly journals Synthesis, characterization and computational studies of 2-cyano-6-methoxybenzothiazole as a firefly-luciferin precursor

2018 ◽  
Vol 24 (5) ◽  
pp. 255-258
Author(s):  
Ghasem Shahmoradi ◽  
Saeid Amani
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Basis Set ◽  
Computational Studies ◽  
Stable Conformation ◽  
Functional Theory ◽  
Novel Approach ◽  
B3lyp Method ◽  
The Density Functional Theory ◽  
Firefly Luciferin

Abstract A novel approach to the synthesis of 2-cyano-6-methoxybenzothiazole via the Cu-catalyzed cyanation of 2-iodo-6-methoxybenzothiazole was developed. K4[Fe(CN)6] was used as a source of cyanide, and a Cu/N,N,N′,N′-tetramethylethylenediamine (TMEDA) system was utilized as a catalyst. This approach is scalable and can be practiced with operational benign. The most stable conformation of 2-cyano-6-methoxybenzothiazole was delineated using the density functional theory (DFT)/B3LYP method with 6-311++G(d, p) basis set.

scholarly journals Electron-phonon interaction in In-induced √7 ×√3 structures on Si(111) from first-principles

2021 ◽  
Author(s):  
I. Yu. Sklyadneva ◽  
Rolf Heid ◽  
Pedro Miguel Echenique ◽  
Evgueni Chulkov
Keyword(s):  
Density Functional Theory ◽  
Double Layer ◽  
First Principles ◽  
Linear Response ◽  
Density Functional ◽  
Single Layer ◽  
Phonon Interaction ◽  
Functional Theory ◽  
Electron Phonon Interaction ◽  
The Density Functional Theory

Electron-phonon interaction in the Si(111)-supported rectangular √(7 ) ×√3 phases of In is investigated within the density-functional theory and linear-response. For both single-layer and double-layer √(7 ) ×√3 structures, it...

scholarly journals Study on the interaction between catechin and cholesterol by the density functional theory

2020 ◽  
Vol 18 (1) ◽  
pp. 357-368
Author(s):  
Kaiwen Zheng ◽  
Kai Guo ◽  
Jing Xu ◽  
Wei Liu ◽  
Junlang Chen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bond ◽  
Charge Transfer ◽  
Density Functional ◽  
Antioxidant Properties ◽  
Micelle Formation ◽  
Aromatic Rings ◽  
Hydrogen Bond Interaction ◽  
Functional Theory ◽  
The Density Functional Theory

AbstractCatechin – a natural polyphenol substance – has excellent antioxidant properties for the treatment of diseases, especially for cholesterol lowering. Catechin can reduce cholesterol content in micelles by forming insoluble precipitation with cholesterol, thereby reducing the absorption of cholesterol in the intestine. In this study, to better understand the molecular mechanism of catechin and cholesterol, we studied the interaction between typical catechins and cholesterol by the density functional theory. Results show that the adsorption energies between the four catechins and cholesterol are obviously stronger than that of cholesterol themselves, indicating that catechin has an advantage in reducing cholesterol micelle formation. Moreover, it is found that the molecular interactions of the complexes are mainly due to charge transfer of the aromatic rings of the catechins as well as the hydrogen bond interactions. Unlike the intuitive understanding of a complex formed by hydrogen bond interaction, which is positively correlated with the number of hydrogen bonds, the most stable complexes (epicatechin–cholesterol or epigallocatechin–cholesterol) have only one but stronger hydrogen bond, due to charge transfer of the aromatic rings of catechins.

A trinuclear chromium(III) chlorocarbyne

2021 ◽  
Author(s):  
Takashi Kurogi ◽  
Keiichi Irifune ◽  
Takahiro Enoki ◽  
Kazuhiko Takai
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Terminal Alkynes ◽  
Functional Theory ◽  
The Density Functional Theory

Reduction of CCl4 by CrCl2 in THF afforded a trinuclear chromium(III) carbyne [CrCl(thf)2)]3(μ3-CCl)(μ-Cl)3. The chlorocarbyne complex reacted with aldehydes to afford chloroallylic alcohols and terminal alkynes. The density functional theory...

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