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 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.

Four Oxidation States in a Single Photoredox Nickel‐Based Catalytic Cycle: A Computational Study

2019 ◽  
Vol 131 (12) ◽  
pp. 3938-3942 ◽  
Author(s):  
Adiran de Aguirre ◽  
Ignacio Funes‐Ardoiz ◽  
Feliu Maseras
Keyword(s):  
Computational Study ◽  
Catalytic Cycle ◽  
Oxidation States

A computational study of the mechanism for water oxidation by (bpc)(bpy)RuIIOH2

2014 ◽  
Vol 43 (36) ◽  
pp. 13776-13782 ◽  
Author(s):  
Ying Wang ◽  
Mårten S. G. Ahlquist
Keyword(s):  
Carboxylic Acid ◽  
Water Oxidation ◽  
Computational Study ◽  
Catalytic Cycle ◽  
Mechanistic Study

A mechanistic study on the catalytic cycle water oxidation with 1 [(bpc)(bpy)RuIIOH2]+ (Hbpc = 2,2′-bipyridine-6-carboxylic acid, bpy = 2,2′-bipyridine) is described in this paper.

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.

Four Oxidation States in a Single Photoredox Nickel‐Based Catalytic Cycle: A Computational Study

2019 ◽  
Vol 58 (12) ◽  
pp. 3898-3902 ◽  
Author(s):  
Adiran de Aguirre ◽  
Ignacio Funes‐Ardoiz ◽  
Feliu Maseras
Keyword(s):  
Computational Study ◽  
Catalytic Cycle ◽  
Oxidation States
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