C−C Reductive Elimination in Palladium Complexes, and the Role of Coupling Additives. A DFT Study Supported by Experiment

2009 ◽  
Vol 131 (10) ◽  
pp. 3650-3657 ◽  
Author(s):  
Martín Pérez-Rodríguez ◽  
Ataualpa A. C. Braga ◽  
Max Garcia-Melchor ◽  
Mónica H. Pérez-Temprano ◽  
Juan A. Casares ◽  
...  
Keyword(s):  
Reductive Elimination ◽  
Palladium Complexes ◽  
Dft Study

scholarly journals A DFT study of the role of water in the rhodium-catalyzed hydrogenation of acetone

2016 ◽  
Vol 52 (96) ◽  
pp. 13881-13884 ◽  
Author(s):  
Victor Polo ◽  
Richard R. Schrock ◽  
Luis A. Oro
Keyword(s):  
Reductive Elimination ◽  
Dft Study ◽  
Water Molecules ◽  
Acetone Hydrogenation

Acetone hydrogenation by [RhH2(PR3)2S2]+ catalysts involves hydride migration to the ketone and subsequent reductive elimination assisted by two water molecules.

scholarly journals Acetylene and Ethylene Adsorption on a β-Mo2C(100) Surface: A Periodic DFT Study on the Role of C- and Mo-Terminations for Bonding and Hydrogenation Reactions

2017 ◽  
Vol 121 (36) ◽  
pp. 19786-19795 ◽  
Author(s):  
Carlos Jimenez-Orozco ◽  
Elizabeth Florez ◽  
Andres Moreno ◽  
Ping Liu ◽  
José A. Rodriguez
Keyword(s):  
Dft Study ◽  
Ethylene Adsorption ◽  
Hydrogenation Reactions ◽  
Periodic Dft

scholarly journals Carbon(sp3)-nitrogen bond-forming reductive elimination from phosphine-ligated alkylpalladium(II) amide complexes: A DFT study

Tetrahedron ◽  
2019 ◽  
Vol 75 (2) ◽  
pp. 137-143 ◽  
Author(s):  
Quan Jiang ◽  
D. Matthew Peacock ◽  
John F. Hartwig ◽  
Thomas R. Cundari
Keyword(s):  
Reductive Elimination ◽  
Dft Study ◽  
Bond Forming ◽  
Nitrogen Bond

Formation of Ag2, Au2 and AgAu particles on MgO(100): DFT study on the role of support-induced charge transfer in metal–metal interactions

2009 ◽  
Vol 255 (16) ◽  
pp. 7380-7384 ◽  
Author(s):  
Silvia A. Fuente ◽  
Patricia G. Belelli ◽  
María M. Branda ◽  
Ricardo M. Ferullo ◽  
Norberto J. Castellani
Keyword(s):  
Charge Transfer ◽  
Dft Study ◽  
Metal Interactions ◽  
Metal Metal ◽  
Induced Charge

scholarly journals Intermolecular modulation of IR intensities in the solid state. The role of weak interactions in polyethylene crystal: A computational DFT study

2016 ◽  
Vol 145 (14) ◽  
pp. 144901 ◽  
Author(s):  
Daria Galimberti ◽  
Alberto Milani ◽  
Lorenzo Maschio ◽  
Chiara Castiglioni
Keyword(s):  
Solid State ◽  
Weak Interactions ◽  
Dft Study ◽  
Ir Intensities
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