DFT studies on the mechanism of alcohol oxidation by the (bpy)CuI-TEMPO/NMI catalytic system

2015 ◽  
Vol 44 (16) ◽  
pp. 7395-7403 ◽  
Author(s):  
Lin Cheng ◽  
Jie Li ◽  
Qiancheng Zhang ◽  
Lisha Ma ◽  
Jucai Yang
Keyword(s):  
Catalytic System ◽  
Density Functional ◽  
Density Functional Method ◽  
Alcohol Oxidation ◽  
Functional Method ◽  
Catalytic Cycle ◽  
Dft Studies ◽  
System P

The oxidation of alcohol to acetaldehyde catalyzed by (bpy)CuI-TEMPO/NMI is investigated by the density functional method. On the basis of the studied catalytic cycle, a possible mechanism is presented to explain the experimental observations.

Mechanistic insight into the aerobic oxidation of benzyl alcohol catalyzed by the CuII–TEMPO catalyst in alkaline water solution

RSC Advances ◽  
2015 ◽  
Vol 5 (102) ◽  
pp. 83976-83984 ◽  
Author(s):  
R. F. Duan ◽  
L. Cheng ◽  
Q. C. Zhang ◽  
L. S. Ma ◽  
H. Y. Ma ◽  
...  
Keyword(s):  
Benzyl Alcohol ◽  
Density Functional ◽  
Water Solution ◽  
Aerobic Oxidation ◽  
Density Functional Method ◽  
Alcohol Oxidation ◽  
Functional Method ◽  
Alkaline Water ◽  
Mechanistic Insight ◽  
Insight Into

The benzyl alcohol oxidation to benzaldehyde in the alkaline water solution catalyzed by CuII/L–TEMPO catalyst is investigated by density functional method. The favorable mechanisms and the role for the water ​have also been predicted.

Computer Simulation of an Synthetic Ultraviolet Absorbent in the Interface of DMB and DMF

2010 ◽  
Vol 146-147 ◽  
pp. 966-971
Author(s):  
Qi Hua Jiang ◽  
Hai Dong Zhang ◽  
Bin Xiang ◽  
Hai Yun He ◽  
Ping Deng
Keyword(s):  
Computer Simulation ◽  
Computer Simulations ◽  
Density Functional ◽  
Density Functional Method ◽  
Mean Field ◽  
Functional Method ◽  
Dynamic Density ◽  
Interface Phase ◽  
Simulation Results

This work studies the aggregation of an synthetic ultraviolet absorbent, named 2-hydroxy-4-perfluoroheptanoate-benzophenone (HPFHBP), in the interface between two solvents which can not completely dissolve each other. The aggregation is studied by computer simulations based on a dynamic density functional method and mean-field interactions, which are implemented in the MesoDyn module and Blend module of Material Studios. The simulation results show that the synthetic ultraviolet absorbent diffuse to the interface phase and the concentration in the interface phase is greater than it in the solvents phase.

A New Approach for Calculating the Band Gap of Semiconductors within the Density Functional Method

2015 ◽  
Vol 242 ◽  
pp. 434-439 ◽  
Author(s):  
Vasilii E. Gusakov
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Density Functional ◽  
Density Functional Method ◽  
Functional Method ◽  
Localized States ◽  
Experimental Accuracy ◽  
Functional Theory ◽  
New Approach ◽  
The Density Functional Theory

Within the framework of the density functional theory, the method was developed to calculate the band gap of semiconductors. We have evaluated the band gap for a number of monoatomic and diatomic semiconductors (Sn, Ge, Si, SiC, GaN, C, BN, AlN). The method gives the band gap of almost experimental accuracy. An important point is the fact that the developed method can be used to calculate both localized states (energy deep levels of defects in crystal), and electronic properties of nanostructures.

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