Mechanistic Study of 1,4-Benzodiazepine-2,5-diones from Diphenylamine and Diethyl 2-Phenylmalonate by Density Functional Theory

2019 ◽  
Vol 124 (2) ◽  
pp. 395-408 ◽  
Author(s):  
Da-Gang Zhou ◽  
Yan-Qiong Li
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Mechanistic Study ◽  
Functional Theory

Theoretical elucidation of the energy conversion rate in organic photovoltaic cells of the fullerene nanostructure derivatives. A density functional theory study

2020 ◽  
Vol 19 (07) ◽  
pp. 2050025
Author(s):  
Nadjet Deddouche ◽  
Hafida Chemouri
Keyword(s):  
Density Functional Theory ◽  
Conversion Rate ◽  
Density Functional ◽  
Lithium Ion ◽  
Photovoltaic Cell ◽  
Energy Difference ◽  
Organic Photovoltaic ◽  
Mechanistic Study ◽  
Functional Theory ◽  
Kinetics Of

A comparative theoretical study of the kinetics of the Diels–Alder (DA) reaction between empty fullerene (C[Formula: see text]) and lithium ion encapsulated fullerene ([Formula: see text]) with 1,3 cyclohexadiene (C[Formula: see text]H[Formula: see text]) was carried out. This reaction takes place in a photovoltaic cell. The effect of the encapsulated [Formula: see text] ion on the conversion rate of solar energy into electricity has been highlighted through calculations based on the density functional theory (DFT). In addition, a static study using the global conceptual DFT indices, as part of the demonstration of the significant electrophilic power of the fullerene nanostructure, was carried out to show the effect of encapsulating the [Formula: see text] ion in this nanoparticle on the electrophilic power of Li[Formula: see text]@C[Formula: see text] and therefore on the acceleration of the reaction. The relationship between the HOMOdonor–LUMOacceptor energy difference and the DA reaction acceleration, and therefore the acceleration of light conversion (a rapid conversion implies a small gap), has been thoroughly examined. Moreover, a mechanistic study of the kinetics of the DA reaction of the fullerene involved in an organic photovoltaic cell has been carried out. In this section, a concerted synchronous mechanism with no effect of [Formula: see text] encapsulation on the synchronicity of the reaction was observed. Finally, it was revealed that Li[Formula: see text]@C[Formula: see text] reacted approximately 2466 times faster than C[Formula: see text]. Moreover, the experimental results were found in good agreement with the computer calculations.

Cleavage of carbon suboxide to give ketenylidene and carbyne ligands at a reactive tungsten site: a theoretical mechanistic study

RSC Advances ◽  
2016 ◽  
Vol 6 (5) ◽  
pp. 4014-4021 ◽  
Author(s):  
Liang Pu ◽  
Zhong Zhang ◽  
Qian-shu Li ◽  
R. Bruce King
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Mechanistic Study ◽  
Double Bonds ◽  
Functional Theory ◽  
Carbon Suboxide ◽  
Tungsten Complexes

The reaction of (MePPh2)4WCl2 with C3O2 results in stepwise cleavage of the two CC double bonds in C3O2 to give tungsten complexes containing phosphinoketenylidene and phosphinocarbyne ligands. The mechanism of this has been elucidated using density functional theory.

Luminescence Mechanistic Study of BaLaGa3O7:Nd Using Density Functional Theory Calculations

2016 ◽  
Vol 55 (6) ◽  
pp. 2855-2863 ◽  
Author(s):  
Junling Meng ◽  
Xiaojuan Liu ◽  
Congting Sun ◽  
Chuangang Yao ◽  
Lifang Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Mechanistic Study ◽  
Functional Theory

A Mechanistic Study on Gold(I)-Catalyzed Cyclization of Propargylic Amide: Revealing the Impact of Expanded-Ring N-Heterocyclic Carbenes

2021 ◽  
Author(s):  
Yumiao Ma ◽  
Hafiz Saqib Ali ◽  
Aqeel A. Hussein
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Heterocyclic Carbenes ◽  
Mechanistic Study ◽  
Functional Theory ◽  
The Impact

The interest in expanded-ring N-heterocyclic carbenes (ER-NHCs) has been recently given a noticeable attention, especially with the Au(I)-catalyzed activation of alkynes. Herein, we report density functional theory (DFT) investigations on...

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