scholarly journals Nickel-catalyzed aryl trifluoromethyl sulfide synthesis: a DFT study

2019 ◽  
Vol 9 (21) ◽  
pp. 5962-5970 ◽  
Author(s):  
Jesús Jover
Keyword(s):  
Room Temperature ◽  
Aryl Halides ◽  
Catalytic Cycle ◽  
Dft Study

A Ni(i)/Ni(iii) catalytic cycle allows aryl trifluoromethyl sulfides to be obtained at room temperature from [NMe4][SCF3] and aryl halides.

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

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

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.

Room temperature ferromagnetism in carbon doped MoO3 for spintronic applications: A DFT study

2020 ◽  
Vol 502 ◽  
pp. 166503 ◽  
Author(s):  
Binny A. Davis ◽  
Brahmananda Chakraborty ◽  
Nandakumar Kalarikkal ◽  
Lavanya M. Ramaniah
Keyword(s):  
Room Temperature ◽  
Room Temperature Ferromagnetism ◽  
Dft Study ◽  
Carbon Doped

Pd/C-catalyzed room-temperature hydrodehalogenation of aryl halides with hydrazine hydrochloride

2003 ◽  
Vol 44 (38) ◽  
pp. 7191-7195 ◽  
Author(s):  
Pascal P Cellier ◽  
Jean-Francis Spindler ◽  
Marc Taillefer ◽  
Henri-Jean Cristau
Keyword(s):  
Room Temperature ◽  
Aryl Halides

Pd/C-Catalyzed Room-Temperature Hydrodehalogenation of Aryl Halides with Hydrazine Hydrochloride.

ChemInform ◽  
2003 ◽  
Vol 34 (49) ◽  
Author(s):  
Pascal P. Cellier ◽  
Jean-Francis Spindler ◽  
Marc Taillefer ◽  
Henri-Jean Cristau
Keyword(s):  
Room Temperature ◽  
Aryl Halides
Sign in / Sign up

Export Citation Format

Share Document