Catalytic Cycle for N–CN Bond Cleavage by Molybdenum Silyl Catalyst: A DFT Study

2013 ◽  
Vol 32 (9) ◽  
pp. 2725-2735 ◽  
Author(s):  
AbdelRahman A. Dahy ◽  
Nobuaki Koga ◽  
Hiroshi Nakazawa
Keyword(s):  
Bond Cleavage ◽  
Catalytic Cycle ◽  
Dft Study

BiCl3-Facilitated removal of methoxymethyl-ether/ester derivatives and DFT study of –O–C–O– bond cleavage

2021 ◽  
Vol 45 (16) ◽  
pp. 7109-7116
Author(s):  
Angela Pacherille ◽  
Beza Tuga ◽  
Dhanashree Hallooman ◽  
Isaac Dos Reis ◽  
Mélodie Vermette ◽  
...  
Keyword(s):  
Bond Cleavage ◽  
Dft Study ◽  
Ether Ester

An experimental and DFT study of the cleavage of the MOM group mediated by an eco-friendly reagent, bismuth trichloride.

DFT study of the full catalytic cycle for the propene hydroformylation catalyzed by a heterobimetallic HPt(SnCl3)(PH3)2model catalyst

2010 ◽  
pp. NA-NA ◽  
Author(s):  
Júlio C. S. da Silva ◽  
Roberta P. Dias ◽  
Wagner B. de Almeida ◽  
Willian R. Rocha
Keyword(s):  
Catalytic Cycle ◽  
Dft Study

scholarly journals Computational study of productive and non-productive cycles in fluoroalkene metathesis

2015 ◽  
Vol 11 ◽  
pp. 2150-2157 ◽  
Author(s):  
Markéta Rybáčková ◽  
Jan Hošek ◽  
Ondřej Šimůnek ◽  
Viola Kolaříková ◽  
Jaroslav Kvíčala
Keyword(s):  
Computational Study ◽  
Catalytic Cycle ◽  
Dft Study ◽  
Cross Metathesis ◽  
High Preference ◽  
The Cross

A detailed DFT study of the mechanism of metathesis of fluoroethene, 1-fluoroethene, 1,1-difluoroethene, cis- and trans-1,2-difluoroethene, tetrafluoroethene and chlorotrifluoroethene catalysed with the Hoveyda–Grubbs 2nd generation catalyst was performed. It revealed that a successful metathesis of hydrofluoroethenes is hampered by a high preference for a non-productive catalytic cycle proceeding through a ruthenacyclobutane intermediate bearing fluorines in positions 2 and 4. Moreover, the calculations showed that the cross-metathesis of perfluoro- or perhaloalkenes should be a feasible process and that the metathesis is not very sensitive to stereochemical issues.

Facile N≡N Bond Cleavage by Anionic Trimetallic ClustersV3‐xTaxC4– (x = 0‐3): A DFT Study

ChemPhysChem ◽  
2021 ◽  
Author(s):  
Ya-Ya Wang ◽  
Xunlei Ding ◽  
Joseph Israel Gurti ◽  
Yan Chen ◽  
Xue-Qian Huang ◽  
...  
Keyword(s):  
Bond Cleavage ◽  
Dft Study

Oxidative Addition Promoted C–C Bond Cleavage in Rh-Mediated Cyclopropenone Activation: A DFT Study

ACS Catalysis ◽  
2019 ◽  
Vol 9 (12) ◽  
pp. 10876-10886 ◽  
Author(s):  
Yixin Luo ◽  
Chunhui Shan ◽  
Song Liu ◽  
Tao Zhang ◽  
Lei Zhu ◽  
...  
Keyword(s):  
Bond Cleavage ◽  
Oxidative Addition ◽  
Dft Study

The Mechanism of Nucleophilic Displacements at Phosphorus in Chloro-Substituted Methylphosphonate Esters: P−O vs P−C Bond Cleavage: A DFT Study

2010 ◽  
Vol 75 (6) ◽  
pp. 1917-1926 ◽  
Author(s):  
Nissan Ashkenazi ◽  
Yoffi Segall ◽  
Ravit Chen ◽  
Gali Sod-Moriah ◽  
Eyal Fattal
Keyword(s):  
Bond Cleavage ◽  
Dft Study

Density functional investigations on the catalytic cycle of the hydrogenation of aldehydes catalyzed by an enhanced ruthenium complex: an alcohol-bridged autocatalytic process

RSC Advances ◽  
2015 ◽  
Vol 5 (4) ◽  
pp. 2827-2836 ◽  
Author(s):  
Xi Lu ◽  
Qian Liu ◽  
Xiaoyin Wang ◽  
Runjiao Cheng ◽  
Mingtao Zhang ◽  
...  
Keyword(s):  
Density Functional ◽  
Ruthenium Complex ◽  
Catalytic Cycle ◽  
Dft Study ◽  
Ru Complex ◽  
Autocatalytic Process

A DFT study of the catalytic cycle of PhCHO hydrogenation catalyzed by Casey’s Ru-complex.

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