scholarly journals A combined experimental and computational study on the reaction of fluoroarenes with Mg–Mg, Mg–Zn, Mg–Al and Al–Zn bonds

2018 ◽  
Vol 9 (8) ◽  
pp. 2348-2356 ◽  
Author(s):  
Clare Bakewell ◽  
Bryan J. Ward ◽  
Andrew J. P. White ◽  
Mark R. Crimmin
Keyword(s):  
Reaction Mechanism ◽  
Computational Study ◽  
The Other

Through a combined experimental and computational (DFT) approach, the reaction mechanism of the addition of fluoroarenes to Mg–Mg bonds has been determined as a concerted SNAr-like pathway in which one Mg centre acts as a nucleophile and the other an electrophile.

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.

scholarly journals A computational study for the reaction mechanism of metal-free cyanomethylation of aryl alkynoates with acetonitrile

RSC Advances ◽  
2021 ◽  
Vol 11 (30) ◽  
pp. 18246-18251
Author(s):  
Selçuk Eşsiz
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Density Functional ◽  
Computational Study ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Metal Free ◽  
Coupled Cluster Methods ◽  
High Level ◽  
Cluster Methods

A computational study of metal-free cyanomethylation and cyclization of aryl alkynoates with acetonitrile is carried out employing density functional theory and high-level coupled-cluster methods, such as [CCSD(T)].

scholarly journals Synthesis of spiro[dihydropyridine-oxindoles] via three-component reaction of arylamine, isatin and cyclopentane-1,3-dione

2013 ◽  
Vol 9 ◽  
pp. 8-14 ◽  
Author(s):  
Yan Sun ◽  
Jing Sun ◽  
Chao-Guo Yan
Keyword(s):  
Acetic Acid ◽  
Reaction Mechanism ◽  
Room Temperature ◽  
The Other ◽  
Other Hand ◽  
Three Component Reaction ◽  
High Yields

A fast and convenient protocol for the synthesis of novel spiro[dihydropyridine-oxindole] derivatives in satisfactory yields was developed by the three-component reactions of arylamine, isatin and cyclopentane-1,3-dione in acetic acid at room temperature. On the other hand the condensation of isatin with two equivalents of cyclopentane-1,3-dione gave 3,3-bis(2-hydroxy-5-oxo-cyclopent-1-enyl)oxindole in high yields. The reaction mechanism and substrate scope of this novel reaction is briefly discussed.

A computational study on the mechanism of ynamide-mediated amide bond formation from carboxylic acids and amines

2017 ◽  
Vol 15 (30) ◽  
pp. 6367-6374 ◽  
Author(s):  
Song-Lin Zhang ◽  
Hai-Xing Wan ◽  
Zhu-Qin Deng
Keyword(s):  
Reaction Mechanism ◽  
Carboxylic Acids ◽  
Computational Study ◽  
Bond Formation ◽  
Amide Bond ◽  
Reactivity Pattern ◽  
Amide Bond Formation ◽  
Coupling Reagent ◽  
Catalytic Effects ◽  
Acid Substrate

A detailed computational study is presented on the reaction mechanism of ynamide-mediated condensation of carboxylic acids with amines to produce amides, which elucidates the reactivity pattern of the coupling reagent ynamide and discloses crucial bifunctional catalytic effects of the carboxylic acid substrate during aminolysis.

scholarly journals Theoretical Description for Chlorantraniliprole Electrochemical Determination, Assisted by Squaraine Dye Nano Ag2O2 Composite

2020 ◽  
Vol 11 (2) ◽  
pp. 9278-9284
Keyword(s):  
Mathematical Model ◽  
Reaction Mechanism ◽  
Bifurcation Analysis ◽  
Electrochemical Determination ◽  
Theoretical Description ◽  
The Other ◽  
Linear Stability Theory ◽  
Oxide Nanoparticles ◽  
Monotonic Instability ◽  
Squaraine Dye

The theoretical description for the chlorantraniliprole electrochemical determination, assisted by the hybrid composite of squaraine dye with Ag2O2 nanoparticles, has been described. The correspondent reaction mechanism has been proposed, and the correspondent mathematical model has been developed and analyzed by means of linear stability theory and bifurcation analysis. It has been shown that the chlorantraniliprole electrochemical anodic determination on high potential may be efficiently provided by silver (I, III) oxide nanoparticles, stabilized by the squaraine dye. On the other hand, the oscillatory and monotonic instability is also possible, being caused by DEL influences of the electrochemical stage.

Computational Study of Streamfunction-Vorticity Formulation of Incompressible Flow and Heat Transfer Problems

2011 ◽  
Vol 52-54 ◽  
pp. 511-516 ◽  
Author(s):  
Arup Kumar Borah
Keyword(s):  
Heat Transfer ◽  
Finite Element ◽  
Boundary Conditions ◽  
Incompressible Flow ◽  
Computational Study ◽  
The Other ◽  
Governing Equations ◽  
Flow And Heat Transfer ◽  
Continuity Constraint ◽  
Transfer Problems

In this paper we have studied the streamfunction-vorticity formulation can be advantageously used to analyse steady as well as unsteady incompressible flow and heat transfer problems, since it allows the elimination of pressure from the governing equations and automatically satisfies the continuity constraint. On the other hand, the specification of boundary conditions for the streamfunction-vorticity is not easy and a poor evaluation of these conditions may lead to serious difficulties in obtaining a converged solution. The main issue addressed in this paper is the specification in the boundary conditions in the context of finite element of discretization, but approach utilized can be easily extended to finite volume computations.

scholarly journals Computational study on the aerodynamics of a long-shrouded contra-rotating rotor in hover

2019 ◽  
Vol 11 ◽  
pp. 175682931983368
Author(s):  
Chao Huo ◽  
Peng Lv ◽  
Anbang Sun
Keyword(s):  
Flow Field ◽  
Opposite Direction ◽  
Computational Study ◽  
Flow Characteristics ◽  
The Other ◽  
Complex Flow ◽  
Sliding Mesh ◽  
Global Performance ◽  
Mesh Method ◽  
Downstream Flow

This paper aims to investigate the aerodynamics including the global performance and flow characteristics of a long-shrouded contra-rotating rotor by developing a full 3D RANS computation. Through validations by current experiments on the same shrouded contra-rotating rotor, the computation using sliding mesh method and the computational zone with an extended nozzle downstream flow field effectively works; the time-averaged solution of the unsteady computation reveals that more uniform flow presents after the downstream rotor, which implies that the rear rotor rotating at opposite direction greatly compensates and reduces the wake; the unsteady computations further explore the flow field throughout the whole system, along the span and around blade tips. Complex flow patterns including the vortices and their interactions are indicated around the blade roots and tips. For further identifying rotor configurations, the rotor–rotor distance and switching two rotor speeds were studied. The computation reveals that setting the second rotor backwards decreases the wake scale but increases its intensity in the downstream nozzle zone. However, for the effect of switching speeds, computations cannot precisely solve the flow when the rear rotor under the windmill because of the upstream rotor rotating much faster than the other one. All the phenomena from computations well implement the experimental observations.

scholarly journals Uncatalyzed conjugate addition of organozinc halides to enones in DME: a combined experimental/computational study on the role of the solvent and the reaction mechanism

2020 ◽  
Vol 11 (1) ◽  
pp. 257-263 ◽  
Author(s):  
Gianluca Casotti ◽  
Gianluca Ciancaleoni ◽  
Filippo Lipparini ◽  
Chiara Nieri ◽  
Anna Iuliano
Keyword(s):  
Reaction Mechanism ◽  
Addition Reaction ◽  
Computational Study ◽  
Conjugate Addition

The reaction mechanism of a new conjugate addition reaction of organozinc halides to enones is disclosed by a combined experimental/computational study.

Application of Phase Change Materials to Thermal Control of Electronic Modules: A Computational Study

1997 ◽  
Vol 119 (1) ◽  
pp. 40-50 ◽  
Author(s):  
D. Pal ◽  
Y. K. Joshi
Keyword(s):  
Phase Change ◽  
Phase Change Materials ◽  
Cooling System ◽  
Computational Study ◽  
Power Level ◽  
Thermal Control ◽  
The Other ◽  
Three Dimensions ◽  
Temperature Isotherm ◽  
Laminate Thickness

A computational model is developed to predict the performance of phase change materials(PCMs) for passive thermal control of electronic modules during transient power variations or following an active cooling system failure. Two different ways of incorporating PCM in the module are considered. One is to place a laminate of PCM outside the multichip module, and the other is to place the PCM laminate between the substrate and the cold plate. Two different types of PCMs are considered. One is n-Eicosene, which is an organic paraffin, and the other one is a eutectic alloy of Bi/Pb/Sn/In. Computations are performed in three dimensions using a finite volume method. A single domain fixed grid enthalpy porosity method is used to model the effects of phase change. Effects of natural convection on the performance of PCM are also examined. Results are presented in the form of time-wise variations of maximum module temperature, isotherm contours, velocity vectors, and melt front locations. Effects of PCM laminate thickness and power levels are studied to assess the amount of PCM required for a particular power level. The results show that the PCMs are an effective option for passive cooling of high density electronic modules for transient periods.

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