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

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

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.

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.

scholarly journals Mechanism of Side Reactions in Alkane CH Bond Functionalization by Diazo Compounds Catalyzed by Ag and Cu Homoscorpionate Complexes-A DFT Study

ChemCatChem ◽  
2011 ◽  
Vol 3 (10) ◽  
pp. 1646-1652 ◽  
Author(s):  
Ataualpa A. C. Braga ◽  
Ana Caballero ◽  
Juan Urbano ◽  
M. Mar Diaz-Requejo ◽  
Pedro J. Pérez ◽  
...  
Keyword(s):  
Dft Study ◽  
Diazo Compounds ◽  
Side Reactions ◽  
Bond Functionalization

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.

A comparative DFT study of TBD-catalyzed reactions of amines with CO2 and hydrosilane: the effect of solvent polarity on the mechanistic preference and the origins of chemoselectivities

2018 ◽  
Vol 54 (77) ◽  
pp. 10870-10873 ◽  
Author(s):  
Chaoshen Zhang ◽  
Yu Lu ◽  
Ruihua Zhao ◽  
Wasihun Menberu ◽  
Jiandong Guo ◽  
...  
Keyword(s):  
Solvent Polarity ◽  
Dft Study ◽  
Mechanistic Study ◽  
Effect Of Solvent ◽  
Free Ions ◽  
Catalyzed Reactions

A DFT comparative mechanistic study unveils that the TBD-catalyzed reactions of amines with CO2 and hydrosilanes may either undergo a neutral mechanism or a mechanism involving free ions, depending on the polarity of the solvent.

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