Synthesis, insecticidal activity, structure–activity relationship (SAR) and density functional theory (DFT) of novel anthranilic diamides analogs containing 1,3,4-oxadiazole rings

RSC Advances ◽  
2014 ◽  
Vol 4 (98) ◽  
pp. 55445-55451 ◽  
Author(s):  
Qi Liu ◽  
Kai Chen ◽  
Qiang Wang ◽  
Jueping Ni ◽  
Yufeng Li ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Insecticidal Activity ◽  
Density Functional ◽  
Activity Relationship ◽  
Dft Studies ◽  
Functional Theory ◽  
Structure Activity ◽  
Activity Structure ◽  
The Density Functional Theory ◽  
Insecticidal Activities

A series of anthranilic diamides analogs (5a–x) containing 1,3,4-oxadiazole rings were synthesized, and their insecticidal activities were evaluated. The density functional theory (DFT) studies was used to understand the various insecticidal activities.

Structure–activity relationships in Pd catalysed C–S activation of thioesters

RSC Advances ◽  
2016 ◽  
Vol 6 (66) ◽  
pp. 61996-62004 ◽  
Author(s):  
Yan Tian ◽  
Li Wang ◽  
Hai-Zhu Yu
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Activity Relationship ◽  
Calculation Methods ◽  
Functional Theory ◽  
Structure Activity ◽  
The Density Functional Theory ◽  
Relationship Of ◽  
Theory Calculation

The structure–activity relationship of thioesters promoted by Pd(0) complex has been studied using the density functional theory calculation methods.

Bio-based photo-reversible self-healing polymer designed from lignin

2021 ◽  
Author(s):  
Pallabi Sinha Roy ◽  
Matthieu M. Mention ◽  
Matthew A. P. Turner ◽  
Fanny Brunissen ◽  
Vasilios G. Stavros ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Activity Relationship ◽  
Self Healing ◽  
Functional Theory ◽  
Photo Polymerization ◽  
Structure Activity ◽  
Research Designs ◽  
Relationship Study ◽  
Polymerization Method

Through structure–activity relationship study and density functional theory, this research designs novel lignin-based photo-responsive crosslinkable polymer with engineerable self-healing properties by utilizing a green photo-polymerization method.

Effects of vanadium impurity on TiO2 properties

2015 ◽  
Vol 29 (15) ◽  
pp. 1550094 ◽  
Author(s):  
Arvids Stashans ◽  
Jairo Escobar
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Of States ◽  
Density Functional ◽  
Magnetic Moments ◽  
Equilibrium Geometry ◽  
Dft Studies ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Atomic Rearrangement

Our present work is based on the density functional theory (DFT) studies of TiO 2 crystals doped with V impurities. Both rutile and anatase structures have been considered within the present research and different defect concentrations have been used as well. Our calculations reveal equilibrium geometry of the system showing atomic rearrangement around the point defect being mainly inward with respect to the impurity. Magnetism and electronic structure based on the density of states (DOS) patterns for both rutile and anatase crystals have been obtained and discussed in detail. It is shown that local magnetic moments arise mainly from the 3d states of the impurity atom with some admixture of 2p states from the vanadium-nearest O atoms.

Mechanism of Iron Complexes Catalyzed in the N-formylation of Amines with CO2 and H2: The Superior Performance of Monofunctional Complexes

2021 ◽  
Author(s):  
Xinyu Shen ◽  
Wenjuan Wang ◽  
Qiong Wang ◽  
Jian-Biao Liu ◽  
Fang Huang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Greenhouse Gases ◽  
Density Functional ◽  
Value Added ◽  
Co2 Hydrogenation ◽  
Superior Performance ◽  
Dft Studies ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Emission Of Greenhouse Gases

CO2 hydrogenation into value-added chemicals are not only offer an economically beneficial outlet but also help reduce the emission of greenhouse gases. Herein, the density functional theory (DFT) studies have...

Sign in / Sign up

Export Citation Format

Share Document