Dithiophosphorus‐Palladium Complexes as a Catalyst in the Heck Reaction via Pd(II)/Pd(IV) Catalytic Cycle: A Combined Experimental and Computational Study

2018 ◽  
Vol 3 (27) ◽  
pp. 7822-7829 ◽  
Author(s):  
Khodayar Gholivand ◽  
Rasoul Salami ◽  
Somayeh F. Rastegar ◽  
S. Mark Roe
Keyword(s):  
Heck Reaction ◽  
Computational Study ◽  
Palladium Complexes ◽  
Catalytic Cycle

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.

Palladium complexes supported on hybrid organic-inorganic zirconium phosphite: selectivity in the Heck reaction

1997 ◽  
Vol 38 (37) ◽  
pp. 6581-6584 ◽  
Author(s):  
Didier Villemin ◽  
Paul-Alain Jaffrès ◽  
Belkacem Nechab ◽  
Fréderic Courivaud
Keyword(s):  
Heck Reaction ◽  
Palladium Complexes

N4-Tetradentate Dicarboxyamidate/Dipyridyl Palladium Complexes as Robust Catalysts for the Heck Reaction of Deactivated Aryl Chlorides

2009 ◽  
Vol 15 (7) ◽  
pp. 1578-1581 ◽  
Author(s):  
Pottabathula Srinivas ◽  
Pravin R. Likhar ◽  
Hariharasarma Maheswaran ◽  
Balasubramanian Sridhar ◽  
Krishnan Ravikumar ◽  
...  
Keyword(s):  
Heck Reaction ◽  
Palladium Complexes ◽  
Aryl Chlorides

A DFT Computational Study of the Bis-Silylation Reaction of Acetylene Catalyzed by Palladium Complexes

2002 ◽  
Vol 124 (19) ◽  
pp. 5506-5513 ◽  
Author(s):  
Andrea Bottoni ◽  
Alicia Perez Higueruelo ◽  
Gian Pietro Miscione
Keyword(s):  
Computational Study ◽  
Palladium Complexes ◽  
Silylation Reaction

Dicyano-functionalized MCM-41 anchored-palladium complexes as recoverable catalysts for Heck reaction

2004 ◽  
Vol 210 (1-2) ◽  
pp. 143-148 ◽  
Author(s):  
Hengquan Yang ◽  
Gaoyong Zhang ◽  
Xinlin Hong ◽  
Yinyan Zhu
Keyword(s):  
Heck Reaction ◽  
Palladium Complexes ◽  
Recoverable Catalysts ◽  
Mcm 41
Sign in / Sign up

Export Citation Format

Share Document