Putting the Mechanism of the Soai Reaction to the Test: DFT Study of the Role of Aldehyde and Dialkylzinc Structure

2011 ◽  
Vol 76 (8) ◽  
pp. 2619-2626 ◽  
Author(s):  
Gianfranco Ercolani ◽  
Luca Schiaffino
Keyword(s):  
Dft Study ◽  
Soai Reaction

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

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

scholarly journals XPS and DFT study of pulsed Bi-implantation of bulk and thin-films of ZnO—The role of oxygen imperfections

2016 ◽  
Vol 387 ◽  
pp. 1093-1099 ◽  
Author(s):  
D.A. Zatsepin ◽  
D.W. Boukhvalov ◽  
N.V. Gavrilov ◽  
E.Z. Kurmaev ◽  
I.S. Zhidkov
Keyword(s):  
Thin Films ◽  
Dft Study

Role of sulfonation in the stability, reactivity, and selectivity of poly(ether imide) used to develop ion exchange membranes: DFT study with application to fuel cells

2014 ◽  
Vol 20 (7) ◽  
Author(s):  
Ernesto López-Chávez ◽  
Yésica A. Peña-Castañeda ◽  
L. César de la Portilla-Maldonado ◽  
Javier Guzmán-Pantoja ◽  
José Manuel Martínez-Magadán ◽  
...  
Keyword(s):  
Fuel Cells ◽  
Ion Exchange ◽  
Dft Study ◽  
Ion Exchange Membranes ◽  
The Stability

Role of keto–enol tautomerization in a chiral phosphoric acid catalyzed asymmetric thiocarboxylysis of meso-epoxide: a DFT study

2015 ◽  
Vol 13 (45) ◽  
pp. 10981-10985 ◽  
Author(s):  
Manjaly J. Ajitha ◽  
Kuo-Wei Huang
Keyword(s):  
Density Functional Theory ◽  
Phosphoric Acid ◽  
Dft Calculations ◽  
Density Functional ◽  
Dft Study ◽  
Functional Theory ◽  
Chiral Phosphoric Acid ◽  
Acid Catalyzed

The mechanism of a chiral phosphoric acid catalyzed thiocarboxylysis of meso-epoxide was investigated by density functional theory (DFT) calculations (M06-2X).

Sign in / Sign up

Export Citation Format

Share Document