scholarly journals A computational study on the identity of the active catalyst structure for Ru(ii) carboxylate assisted C–H activation in acetonitrile

2019 ◽  
Vol 17 (27) ◽  
pp. 6678-6686
Author(s):  
Claire L. McMullin ◽  
Nasir A. Rajabi ◽  
James S. Hammerton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Thermal Effects ◽  
Density Functional ◽  
Active Catalyst ◽  
Computational Study ◽  
Functional Theory ◽  
Catalyst Structure ◽  
Directing Group

Density Functional Theory (DFT) calculations using a consistent methodology accounting for solvation, dispersion and thermal effects have been used to study C–H activation of the simple directing group substrate 2-phenylpyridine (a-H).

Using a traceless directing group for the silver-mediated synthesis of 3-trifluoromethylpyrazoles: a computational study on the mechanism and origins of regioselectivity

2018 ◽  
Vol 5 (23) ◽  
pp. 3374-3381 ◽  
Author(s):  
Feiyun Jia ◽  
Jiewei Luo ◽  
Bo Zhang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Study ◽  
One Pot ◽  
Functional Theory ◽  
One Pot Synthesis ◽  
Directing Group

The silver-mediated one-pot synthesis of 3-trifluoromethylpyrazoles using a traceless directing group was investigated by density functional theory (DFT) calculations.

scholarly journals A computational study of the reactivity of rare-earth/phosphorus Lewis pairs toward polymerization of conjugated polar alkenes

2020 ◽  
Vol 7 (23) ◽  
pp. 4600-4610
Author(s):  
Yanan Zhao ◽  
Gen Luo ◽  
Xin Xu ◽  
Zhaomin Hou ◽  
Yi Luo
Keyword(s):  
Density Functional Theory ◽  
Rare Earth ◽  
Dft Calculations ◽  
Methyl Methacrylate ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Polymerization Mechanism ◽  
Lewis Pairs

The polymerization mechanism of methyl methacrylate (MMA) catalyzed by rare-earth/phosphorus (RE/P) Lewis pairs has been systematically studied through density functional theory (DFT) calculations.

A Computational Study on Structures, Stabilities and Electronic Properties of Chloro Silsesquioxanes Si2nO3nCl2n (n=1-5)

2012 ◽  
Vol 190-191 ◽  
pp. 405-408
Author(s):  
Cheng Gen Zhang ◽  
Shu Yuan Yu ◽  
Zong Ji Cao
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Homo Lumo

Density functional theory (DFT) calculations were performed to investigate the structures of chloro silsesquioxanes Si2nO3nCl2n (n=1-5). Our study focuses on the structures, stabilities, and electronic properties of the chloro silsesquioxanes. The large HOMO–LUMO gaps, which range from 4.54 to 7.39 eV, imply optimal electronic structures for these molecules.

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.

Density functional theory computational study on Diels–Alder reactions of cyclopentadiene with selected vinylsilanes and methylenecyclopropane

2011 ◽  
Vol 89 (3) ◽  
pp. 409-414 ◽  
Author(s):  
Nick Henry Werstiuk ◽  
Wojciech Sokol
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Alder Reaction ◽  
Diels Alder ◽  
Rate Data ◽  
Synthetic Route ◽  
Functional Theory ◽  
Diels Alder Reaction

Aimed at predicting relative reactivities, density functional theory (DFT) calculations were carried out on a series of Diels–Alder reactions involving silylvinyl derivatives reacting with cyclopentadiene as part of a synthetic research project. Using three reactions for which experimental rate data are available to calibrate our calculations, we computationally pinpointed the best synthetic route to bicyclo[2.2.1]hept-5-ene-2,2-diylbis(trimethylsilane) (1). The synthesis begins with the Diels–Alder reaction of cyclopentadiene (2) with commercially available (1-bromovinyl)trimethylsilane (6).

A Computational Study on Structures, Stabilities and Electronic Properties of Trifluoromethyl Silsesquioxanes Si2nO3n(CF3)2n (n=1-5)

2012 ◽  
Vol 528 ◽  
pp. 91-94 ◽  
Author(s):  
Shu Yuan Yu ◽  
Cheng Gen Zhang ◽  
Ya Lan Wang
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Electronic Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Homo Lumo

Density functional theory (DFT) calculations were performed to investigate the structures of trifluoromethyl silsesquioxanes Si2nO3n(CF3)2n(n=1-5). Our study focuses on the structures, stabilities, and electronic properties of the trifluoromethyl silsesquioxanes. The large HOMO–LUMO gaps, which range from 5.38 to 8.02 eV, imply optimal electronic structures for these molecules.

Catalytic CO oxidation on B-doped and BN co-doped penta-graphene: a computational study

2018 ◽  
Vol 20 (41) ◽  
pp. 26414-26421 ◽  
Author(s):  
Ranganathan Krishnan ◽  
Shiuan-Yau Wu ◽  
Hsin-Tsung Chen
Keyword(s):  
Density Functional Theory ◽  
Carbon Monoxide ◽  
Dft Calculations ◽  
Density Functional ◽  
Computational Study ◽  
Functional Theory ◽  
Boron Doped ◽  
Spin Polarized ◽  
Co Doped ◽  
Boron Nitrogen

The catalytic reaction of carbon monoxide oxidation on boron-doped and boron–nitrogen co-doped penta-graphene materials has been systematically studied by utilizing spin-polarized density functional theory (DFT) calculations.

scholarly journals Computational Study of the Electron Spectra of Vapor-Phase Indole and Four Azaindoles

Molecules ◽  
2021 ◽  
Vol 26 (7) ◽  
pp. 1947
Author(s):  
Delano P. Chong
Keyword(s):  
Density Functional Theory ◽  
Vapor Phase ◽  
Density Functional ◽  
Computational Study ◽  
Geometry Optimization ◽  
The Other ◽  
Functional Theory ◽  
Electron Spectra

After geometry optimization, the electron spectra of indole and four azaindoles are calculated by density functional theory. Available experimental photoemission and excitation data for indole and 7-azaindole are used to compare with the theoretical values. The results for the other azaindoles are presented as predictions to help the interpretation of experimental spectra when they become available.

γ-Valerolactone-Introduced Controlled-Isomerization of Glucose for Lactic Acid Production over Sn-Beta Catalyst

2021 ◽  
Author(s):  
Xinpeng Zhao ◽  
Zhimin Zhou ◽  
hu luo ◽  
Yanfei Zhang ◽  
Wang Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lactic Acid ◽  
Dft Calculations ◽  
Acid Production ◽  
Density Functional ◽  
Lactic Acid Production ◽  
Hydrothermal Conversion ◽  
Functional Theory ◽  
Environment Friendly

Combined experiments and density functional theory (DFT) calculations provided insights into the role of the environment-friendly γ-valerolactone (GVL) as a solvent in the hydrothermal conversion of glucose into lactic acid...

Mechanistic understanding of the Cu(i)-catalyzed domino reaction constructing 1-aryl-1,2,3-triazole from electron-rich aryl bromide, alkyne, and sodium azide: a DFT study

2021 ◽  
Author(s):  
Hanlin Gan ◽  
Liang Peng ◽  
Feng Long Gu
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Sodium Azide ◽  
Density Functional ◽  
Dft Study ◽  
Domino Reaction ◽  
Aryl Bromide ◽  
Functional Theory ◽  
Mechanistic Understanding

The mechanism of the Cu(i)-catalyzed domino reaction furnishing 1-aryl-1,2,3-triazole assisted by CuI and 1,8-diazabicyclo[5.4.0]undec-7-ene (DBU) is explored with density functional theory (DFT) calculations.

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