A mechanistic study on Cu(i) catalyzed carboxylation of the C–F bond with CO2: a DFT study

2020 ◽  
Vol 18 (44) ◽  
pp. 9065-9071
Author(s):  
Jiao Liu ◽  
Wan Nie ◽  
Haizhu Yu ◽  
Jing Shi
Keyword(s):  
Theoretical Calculations ◽  
Dft Study ◽  
Mechanistic Study ◽  
Detailed Mechanism ◽  
Excellent Method

Cu(i) catalyzed carboxylation of the C–F bond is an excellent method for construction of complex fluoroacrylate compounds with high regioselectivity. Here, theoretical calculations were carried out to investigate the detailed mechanism and origin of regioselectivity.

Mechanistic Study of Selective Catalytic Reduction of NOx with NH3 over Mn-TiO2: A Combination of Experimental and DFT Study

2017 ◽  
Vol 121 (36) ◽  
pp. 19859-19871 ◽  
Author(s):  
Huiling Zheng ◽  
Weiyu Song ◽  
Yan Zhou ◽  
Sicong Ma ◽  
Jianlin Deng ◽  
...  
Keyword(s):  
Selective Catalytic Reduction ◽  
Catalytic Reduction ◽  
Dft Study ◽  
Mechanistic Study ◽  
Reduction Of Nox

Mechanistic study of graphitic carbon layer and nanosphere formation on the surface of T-ZnO

2017 ◽  
Vol 4 (6) ◽  
pp. 978-985 ◽  
Author(s):  
Xian Jian ◽  
Gaofeng Rao ◽  
Zhicheng Jiang ◽  
Liangjun Yin ◽  
Shiyu Liu ◽  
...  
Keyword(s):  
Experimental Evidence ◽  
Growth Mechanism ◽  
Vapour Deposition ◽  
Theoretical Calculations ◽  
Carbon Layer ◽  
Graphitic Carbon ◽  
Mechanistic Study

New vapour-deposition-solid (VDS) growth mechanism of graphitic carbon has been proposed and supported by both theoretical calculations and experimental evidence.

Martensitic transformation and magnetic properties in Pd2MnGa Heusler alloy by DFT study

2019 ◽  
Vol 33 (07) ◽  
pp. 1950074
Author(s):  
Bin Yang ◽  
Zhinan Li ◽  
Fanghui Zhu ◽  
Liwu Jiang ◽  
Chuan-Hui Zhang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Martensitic Transformation ◽  
Magnetic Moment ◽  
First Principles ◽  
Heusler Alloy ◽  
Theoretical Calculations ◽  
Text Structure ◽  
Dft Study ◽  
First Principles Calculations

The electronic structure, martensitic transformation and magnetic properties of [Formula: see text] Heusler alloy were studied by first-principles calculations. It is found that the stable structure of austenitic [Formula: see text] is the ferromagnetic [Formula: see text] structure, and a martensitic transformation is possible to occur with the distortion degree of 1.26. By the analysis of the electronic structure, some results of magnetic moment are consistent with previous theoretical calculations.

Computational mechanistic study of Ru-catalyzed CO2 reduction by pinacolborane revealing the σ–π coupling mechanism for CO2 decarbonylation

2018 ◽  
Vol 47 (14) ◽  
pp. 4804-4819 ◽  
Author(s):  
Fang Huang ◽  
Qiong Wang ◽  
Jiandong Guo ◽  
Mingwei Wen ◽  
Zhi-Xiang Wang
Keyword(s):  
Co2 Reduction ◽  
Dft Study ◽  
Mechanistic Study ◽  
Coupling Mechanism

A σ–π coupling mechanism for CO2 decarbonylation has been revealed in a Ru-catalyzed system by DFT study.

Mechanistic study on gold(I)-catalyzed crosscoupling of diazo compounds: A DFT study

2017 ◽  
Vol 118 (14) ◽  
pp. e25581
Author(s):  
Yan Li ◽  
Ruixue Tian ◽  
Changhai Liang
Keyword(s):  
Dft Study ◽  
Diazo Compounds ◽  
Mechanistic Study

scholarly journals Insights into N-doping in single-walled carbon nanotubes for enhanced activation of superoxides: a mechanistic study

2015 ◽  
Vol 51 (83) ◽  
pp. 15249-15252 ◽  
Author(s):  
Xiaoguang Duan ◽  
Zhimin Ao ◽  
Hongqi Sun ◽  
Li Zhou ◽  
Guoxiu Wang ◽  
...  
Keyword(s):  
Carbon Nanotubes ◽  
Theoretical Calculations ◽  
Advanced Oxidation ◽  
Single Walled Carbon Nanotubes ◽  
Mechanistic Study ◽  
Nitrogen Doped ◽  
Single Walled Carbon ◽  
N Doping ◽  
Walled Carbon Nanotubes

Nitrogen-doped SWCNTs with enhanced carbocatalysis were investigated in the activation of superoxides by advanced oxidation and theoretical calculations.

Hetero-intermolecular [2+2] photocycloaddition of 1,4-dihydropyridines: a combined experimental and DFT study

2018 ◽  
Vol 42 (20) ◽  
pp. 16795-16805 ◽  
Author(s):  
Qiangwen Fan ◽  
Hongbo Tan ◽  
Peng Li ◽  
Hong Yan
Keyword(s):  
Dft Study ◽  
Mechanistic Study

A detailed DFT mechanistic study of hetero-intermolecular [2+2] photocycloaddition of 1,4-DHPs was carried out for investigating the regioselectivity of such transformation.

Ruthenium-catalyzed deoxygenative hydroboration of carboxylic acids: a DFT mechanistic study

2019 ◽  
Vol 43 (29) ◽  
pp. 11493-11496
Author(s):  
Qianyue Wang ◽  
Longfei Li ◽  
Pengjie Li ◽  
Xin Yue ◽  
Zuoyin Yang ◽  
...  
Keyword(s):  
Carboxylic Acids ◽  
Reductive Elimination ◽  
Dft Study ◽  
Mechanistic Study

A DFT study indicates that the second HBpin coordination with the Ru center could facilitate the reductive elimination step.

scholarly journals Understanding the conformational behaviour of Ac-Ala-NHMe in different media. A joint NMR and DFT study

2015 ◽  
Vol 13 (35) ◽  
pp. 9206-9213 ◽  
Author(s):  
Rodrigo A. Cormanich ◽  
Michael Bühl ◽  
Roberto Rittner
Keyword(s):  
Gas Phase ◽  
Theoretical Calculations ◽  
Dft Study ◽  
H Nmr

The conformational behaviour of Ac-Ala-NHMe is investigated in the gas-phase and in nonpolar, polar and polar protic solutions by experimental 1H NMR and theoretical calculations.

Methylation of olefins with ketene in zeotypes and its implications for the direct conversion of syngas to light olefins: a periodic DFT study

2016 ◽  
Vol 6 (17) ◽  
pp. 6644-6649 ◽  
Author(s):  
Chuan-Ming Wang ◽  
Yang-Dong Wang ◽  
Zai-Ku Xie
Keyword(s):  
Theoretical Calculations ◽  
Direct Conversion ◽  
Acid Strength ◽  
Dft Study ◽  
Light Olefins ◽  
Periodic Dft

Theoretical calculations suggested that the associative pathway other than the dissociative pathway dominates the methylation of tetramethylethene with ketene in H-SAPO-34, and the former pathway is more sensitive to acid strength than the latter one in CHA-structured zeotypes.

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