The mechanism of copper-catalyzed oxytrifluoromethylation of allylamines with CO2: a computational study

2018 ◽  
Vol 5 (4) ◽  
pp. 633-639 ◽  
Author(s):  
Lei Zhu ◽  
Jian-Heng Ye ◽  
Meng Duan ◽  
Xiaotian Qi ◽  
Da-Gang Yu ◽  
...  
Keyword(s):  
Computational Study ◽  
Cross Coupling ◽  
Catalytic Cycle

We propose a novel Cu(i)–Cu(ii) catalytic cycle for the copper-catalyzed oxytrifluoromethylation of allylamines with CO2, which proceeds through a radical–radical cross-coupling pathway.

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.

scholarly journals Stereoretention in styrene heterodimerisation promoted by one-electron oxidants

2020 ◽  
Vol 11 (34) ◽  
pp. 9309-9324
Author(s):  
Xinglong Zhang ◽  
Robert S. Paton
Keyword(s):  
Computational Study ◽  
Catalytic Cycle

A computational study details the mechanism, catalytic cycle and origins of stereoselectivity underlying hole-catalyzed intermolecular alkene heterodimerisation to give unsymmetrical, tetra-substituted cyclobutanes.

scholarly journals The significance of phosphoniocarbynes in halocarbyne cross-coupling reactions

2020 ◽  
Vol 56 (42) ◽  
pp. 5673-5676 ◽  
Author(s):  
Liam K. Burt ◽  
Richard L. Cordiner ◽  
Anthony F. Hill ◽  
Richard A. Manzano ◽  
Jörg Wagler
Keyword(s):  
Cross Coupling ◽  
Catalytic Cycle ◽  
Coupling Reactions ◽  
Cross Coupling Reactions

Competent intermediates as well as productive and non-productive tangents have been identified in the catalytic cycle for palladium(0)–copper(i) mediated synthesis of propargylidynes via cross coupling reactions of bromocarbyne complexes with alkynes.

Cationic palladium-catalyzed hydrosilylative cross-coupling of alkynes with alkenes forming 4-silylated-1-butene frameworks

2008 ◽  
Vol 80 (5) ◽  
pp. 1179-1185 ◽  
Author(s):  
Takamitsu Shimamoto ◽  
Motoharu Chimori ◽  
Hiroaki Sogawa ◽  
Yuki Harada ◽  
Masaharu Aoki ◽  
...  
Keyword(s):  
Coupling Reaction ◽  
Cross Coupling ◽  
Catalytic Cycle ◽  
Cross Coupling Reaction ◽  
Palladium Catalyzed ◽  
Coupling Pattern ◽  
Cationic Palladium

A new hydrosilylative cross-coupling reaction of a variety of alkynes with several alkenes, which is catalyzed by a cationic Pd complex [Pd(η3-C3H5)(cod)]+[PF6]- (cod = 1,5-cyclooctadiene) was studied systematically. The reaction using HSiCl3 as an addend afforded more or less two types of products consisting of four possible derivatives, R1CH=CR2-CHR3-CHR4-SiCl3, which always contained 4-trichlorosilyl-1-butene frameworks, in acceptable combined yields. The coupling pattern was markedly dependent both on the precatalyst in the absence or presence of PPh3 ligand and on the combination of the alkyne and alkene partners employed. A possible catalytic cycle that involves an initial hydropalladation of an alkyne, followed by a facile and specific carbopalladation of an alkene, is proposed. At the same time, the lack of regioselectivity in the latter step is noted.

scholarly journals Computational study on the reaction mechanism of Cp*Rh(III)-catalyzed cross-coupling reactions

2020 ◽  
Author(s):  
Lucas Welington Lima ◽  
Ataualpa A.C. Braga
Keyword(s):  
Experimental Study ◽  
Reaction Mechanism ◽  
Computational Study ◽  
Cross Coupling ◽  
Coupling Reactions ◽  
Reaction Products ◽  
Cross Coupling Reactions ◽  
Mechanism Of Reaction

The reaction mechanism of reaction reported by Onodera et al4 was studied in the M06L/Def2SVP level of theory. Two possible reaction products were characterized, named as product a and product b, where product a that was identified in the experimental study is due to a exergonic reaction and product b due to a endoergonic reaction.

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