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 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 NN Bond-Cleavage of Azo-Compounds that was Induced by an AlAl-bonded Compound [L2−AlIIAlIIL2−]

2012 ◽  
Vol 18 (19) ◽  
pp. 6022-6030 ◽  
Author(s):  
Yanxia Zhao ◽  
Yanyan Liu ◽  
Ling Yang ◽  
Jian-Guo Yu ◽  
Shaoguang Li ◽  
...  
Keyword(s):  
Bond Cleavage ◽  
Azo Compounds ◽  
Mechanistic Insight ◽  
Insight Into

Oxygen-Oxygen Bond Cleavage and Formation in Co(II) Mediated Stoichiometric O2 Reduction via the Potential Intermediacy of a Co(IV) Oxyl Radical

2018 ◽  
Author(s):  
Lucie Nurdin ◽  
Denis M. Spasyuk ◽  
Laura Fairburn ◽  
Warren Piers ◽  
Laurent Maron
Keyword(s):  
Bond Cleavage ◽  
Peroxo Complex ◽  
Oxygen Oxygen ◽  
O2 Reduction ◽  
Oxygen Bond ◽  
Pentadentate Ligand

Diprotonation of a remarkably stable, toluene soluble cobalt peroxo complex supported by a neutral, dianionic pentadentate ligand leads to facile O-O bond cleavage and production of a highly reactive Co(IV) oxyl cation intermediate that dimerizes and releases O<sub>2</sub>. These processes are relevant to both O<sub>2</sub> reduction and O<sub>2</sub> evolution and the mechanism was probed in detail both experimentally and computationally.

scholarly journals Mechanistic insight into B(C6F5)3 catalyzed imine reduction with PhSiH3 under stoichiometric water conditions

RSC Advances ◽  
2021 ◽  
Vol 11 (34) ◽  
pp. 20961-20969
Author(s):  
Yunqing He ◽  
Wanli Nie ◽  
Ying Xue ◽  
Qishan Hu
Keyword(s):  
Mechanistic Insight ◽  
Excess Water ◽  
Water Conditions ◽  
Imine Reduction ◽  
Water Amount ◽  
Insight Into

Hydrosilylation or amination products? It depends on water amount and nucleophiles like excess water or produced/added amines.

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