Concerted SN 2 mechanism for the hydrolysis of acid chlorides: comparisons of reactivities calculated by the density functional theory with experimental data

2010 ◽  
Vol 24 (6) ◽  
pp. 480-491 ◽  
Author(s):  
Ferenc Ruff ◽  
Ödön Farkas
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Acid Chlorides ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Hydrolysis Of

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.

scholarly journals Dependence of Energy of Carbon Nanotubes on Tube Diameter: Orbital Free Simulations

2020 ◽  
Vol 4 (4) ◽  
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Tube Diameter ◽  
Energy Minimum ◽  
Functional Theory ◽  
Electron Orbital ◽  
The Density Functional Theory ◽  
Orbital Free

A full-electron orbital free modeling method, developed in the framework of the density functional theory, was used for calculation of the binding energy. Nanotubes of limited lengths with the armchair ends were investigated. The tube diameter (D) was varied from 0.68 nm up to 1.50 nm; numbers of included atoms were changed from 80 up to 320. The binding energy minimum was found at D ≈ 1 nm in accordance with experimental data.

Effects of the Supercell's Size on Muon Positions Calculations of La2CuO4

2019 ◽  
Vol 966 ◽  
pp. 465-470 ◽  
Author(s):  
Muhammad Redo Ramadhan ◽  
Irwan Ramli ◽  
Muhamad Darwis Umar ◽  
Suci Winarsih ◽  
Dita Puspita Sari ◽  
...  
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Density Functional ◽  
Quantum Effects ◽  
Dipolar Interaction ◽  
Functional Theory ◽  
Electronic Spin ◽  
The Density Functional Theory ◽  
Dipolar Fields

The outcome of the density functional theory (DFT) technique within the supercell's framework of La2CuO4 (LCO) are reported. We evaluatedlocal dipolar fields of muon's position inside LCO assuming dipolar interaction is occurred by varying the supercell's size. We found out that the field on proposed muon's trapping positions were known to be not affected so much by supercell's size and still fairly larger than the experimental data. Our results suggest that the inclusion of quantum effects of implanted muon and the electronic spin are required to explain experimental data.

scholarly journals Estudo fotofísico do Luminol

2020 ◽  
Author(s):  
Francisco Dheyson de Quadro Carvalho ◽  
Estevão Bombonato Pereira
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Computational Chemistry ◽  
Density Functional ◽  
Base Function ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Solvent Molecules ◽  
Dielectric Continuum ◽  
Comparison With Experimental Data

The 5-Amino-2,3-dihydro-1,4-phthalazinedione known as Luminol is used mainly in hidden blood investigations. Therefore, the objective of this work is to develop a calculations routine using computational chemistry methods that properly describe the structure of luminol and its derivatives. Posteriorly, this routine will be used for the analysis and the proposition of new structures comparing the results with experimental data obtained in appropriate literature. Firstly, the Density Functional Theory (DFT) was used with the functional B3LYP/G, and the base function def2-TZVP in the ORCA program for modeling the structures. Thus, was verified the interference of the presence of solvent molecules close to the luminol molecule, the use of solvent as a dielectric continuum, the combination of both for a description of the solvent effect, and the use of relativistic functions to optimize results. Therefore, having obtained the preliminary results, we did the comparison with experimental data collected by other researchers.

TDDFT APPROACH TO PHOTOABSORPTION IN EVEN-EVEN NUCLEI

2009 ◽  
Vol 24 (11) ◽  
pp. 2159-2167
Author(s):  
TAKASHI NAKATSUKASA ◽  
TSUNENORI INAKURA ◽  
KAZUHIRO YABANA
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Cross Sections ◽  
Density Functional ◽  
Real Space ◽  
Time Dependent ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Basic Features ◽  
Dependent Density

We describe the principle of the time-dependent density-functional theory (TDDFT), as well as that of the density functional theory for a localized density and for a deformed density profile. The real-time real-space TDDFT is utilized to calculate photoabsorption cross sections for even-even nuclei. Results for prolate and oblate nuclei, 24 Mg and 28 Si , reproduce basic features of experimental data.

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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