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.

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.

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

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.

scholarly journals Mechanistic study of ethylene tri- and tetramerisation with Cr/PNP catalysts: effects of additional donors

2016 ◽  
Vol 6 (23) ◽  
pp. 8234-8241 ◽  
Author(s):  
George J. P. Britovsek ◽  
David S. McGuinness ◽  
Atanas K. Tomov
Keyword(s):  
Dft Study ◽  
Donor Ligands ◽  
Mechanistic Study

The mechanism of ethylene trimerisation and tetramerisation with Cr–diphosphinoamine complexes, specifically the influence of additional donor ligands and anions, is investigated through an experimental and DFT study.

PARTICULAR MECHANISMS ON INSERTION OF ETHYLENE INTO Zr–H BOND OF Cp2ZrH2: A DFT STUDY

2008 ◽  
Vol 07 (05) ◽  
pp. 933-941
Author(s):  
XIAOJIAN KONG ◽  
SIWEI BI ◽  
XIAORAN ZHAO ◽  
QINGMING XIE ◽  
YANYUN ZHAO
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
The Other ◽  
Dft Study ◽  
Mechanistic Study ◽  
Functional Theory ◽  
Rate Determining Step

The mechanistic study on the insertion of ethylene into the Zr – H bond of Cp2 ZrH 2 to give Cp 2 Zr ( H )( CH 2 CH 3) is performed with the aid of density functional theory calculations. Two possible insertion pathways are proposed. One is the side-insertion and the other is the central-insertion. The rate-determining step is the ethylene insertion in the former path and formation of the adduct in the latter path. Our results of calculations predicted that the central-insertion path is preferred kinetically over the side-insertion path. Two types of Zr ⋯ H – C agostic interactions having different stabilities are described.

Mechanistic study of fenoprofen photoisomerization to pure (S)-fenoprofen: a DFT study

2019 ◽  
Vol 31 (1) ◽  
pp. 115-122 ◽  
Author(s):  
Saba Hadidi ◽  
Farshad Shiri ◽  
Mohammadsaleh Norouzibazaz
Keyword(s):  
Dft Study ◽  
Mechanistic Study
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