Mechanistic insight into conjugated N–N bond cleavage by Rh(iii)-catalyzed redox-neutral C–H activation of pyrazolones

2015 ◽  
Vol 13 (30) ◽  
pp. 8251-8260 ◽  
Author(s):  
Weirong Wu ◽  
Yuxia Liu ◽  
Siwei Bi
Keyword(s):  
Dft Calculations ◽  
Bond Cleavage ◽  
Mechanistic Insight ◽  
Insight Into

DFT calculations are performed to understand the conjugated N–N bond cleavage by Rh(iii)-catalyzed redox-neutral C–H activation of pyrazolones with PhCCPh.

Mechanistic insight into the silver-catalyzed cycloaddition synthesis of 1,4-disubstituted-1,2,3-triazoles: the key role of silver

2019 ◽  
Vol 43 (22) ◽  
pp. 8634-8643 ◽  
Author(s):  
Feiyun Jia ◽  
Bo Zhang
Keyword(s):  
Dft Calculations ◽  
Mechanistic Insight ◽  
Insight Into

By using DFT calculations, we disclose the reason why silver(i) catalytically promotes the activity and regioselectivity of the cycloaddition of 1,4-disubstituted-1,2,3-triazoles.

DFT Mechanistic Insight into the Dioxygenase-like Reactivity of a CoIII-peroxo Complex: O–O Bond Cleavage via a [1,3]-Sigmatropic Rearrangement-like Mechanism

2020 ◽  
Vol 59 (3) ◽  
pp. 2051-2061
Author(s):  
Ruihua Zhao ◽  
Jiandong Guo ◽  
Chaoshen Zhang ◽  
Yu Lu ◽  
Wasihun Menberu Dagnaw ◽  
...  
Keyword(s):  
Bond Cleavage ◽  
Sigmatropic Rearrangement ◽  
Peroxo Complex ◽  
Mechanistic Insight ◽  
Insight Into

DFT Studies Provide Mechanistic Insight into Nickel-Catalyzed Cross-Coupling Involving Organoaluminum-Mediated C–O Bond Cleavage

Synlett ◽  
2017 ◽  
Vol 28 (19) ◽  
pp. 2565-2568 ◽  
Author(s):  
Chao Wang ◽  
Masanobu Uchiyama ◽  
Ze-Kun Yang
Keyword(s):  
Density Functional ◽  
Reaction Pathway ◽  
Bond Cleavage ◽  
Cross Coupling ◽  
Reductive Elimination ◽  
Lewis Acidity ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into ◽  
Strong Lewis Acidity

Density functional theory (DFT) calculations were performed to examine the reaction pathway of Ni-catalyzed cross-coupling with organoaluminum through C–O bond cleavage. The results indicate that the strong Lewis acidity of organoaluminums significantly facilitates the transmetalation step, but not the oxidative addition or reductive elimination step.

Mechanistic insight into H2-mediated Ni surface diffusion and deposition to form branched Ni nanocrystals: a theoretical study

2020 ◽  
Vol 22 (41) ◽  
pp. 23869-23877
Author(s):  
Yan Li ◽  
Ning Liu ◽  
Chengna Dai ◽  
Ruinian Xu ◽  
Bin Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Ab Initio ◽  
Surface Diffusion ◽  
Density Functional ◽  
Theoretical Study ◽  
Functional Theory ◽  
Mechanistic Insight ◽  
Insight Into

Present work investigates the kinetic role of H2 during Ni surface diffusion and deposition to generate branched Ni nanostructures by employing density functional theory (DFT) calculations and ab initio molecule dynamic (AIMD) simulations.

Mechanistic insights into the rhodium–copper cascade catalyzed dual C–H annulation of indoles

2021 ◽  
Author(s):  
Xiaoqian He ◽  
Lei Zhu ◽  
Dan Heng ◽  
Fenru Liu ◽  
Shihan Liu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Diazo Compounds ◽  
Functional Theory ◽  
Unsaturated Esters ◽  
Mechanistic Insight ◽  
Insight Into

Density functional theory (DFT) calculations have been performed to provide mechanistic insight into the Rh/Cu co-catalyzed multicomponent annulation of indoles, diazo compounds, and α,β-unsaturated esters.

scholarly journals Mechanistic insight into the catalytic hydrogenation of nonactivated aldehydes with a Hantzsch ester in the presence of a series of organoboranes: NMR and DFT studies

RSC Advances ◽  
2019 ◽  
Vol 9 (18) ◽  
pp. 10201-10210 ◽  
Author(s):  
Go Hamasaka ◽  
Hiroaki Tsuji ◽  
Masahiro Ehara ◽  
Yasuhiro Uozumi
Keyword(s):  
Dft Calculations ◽  
Catalytic Hydrogenation ◽  
Transfer Hydrogenation ◽  
Dft Studies ◽  
Mechanistic Studies ◽  
Mechanistic Insight ◽  
Insight Into

Mechanistic studies on the organoborane-catalyzed transfer hydrogenation of nonactivated aldehydes with a Hantzsch ester as a synthetic NADPH analogue were performed by NMR experiments and DFT calculations.

A mechanistic insight into rhodium-doped gold clusters as a better hydrogenation catalyst

Nanoscale ◽  
2020 ◽  
Vol 12 (8) ◽  
pp. 5125-5138
Author(s):  
Turbasu Sengupta ◽  
Jin Suk Chung ◽  
Sung Gu Kang
Keyword(s):  
Dft Calculations ◽  
Gold Clusters ◽  
Hydrogenation Catalyst ◽  
Reaction Pathways ◽  
Ethylene Hydrogenation ◽  
Mechanistic Insight ◽  
Insight Into

The reaction pathways of ethylene hydrogenation on pristine (Aun, n = 8 and 20) and rhodium-doped (AunRh) gold clusters are explored by DFT calculations.

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