Reduced Uranium Complexes: Synthetic and DFT Study of the Role of π Ligation in the Stabilization of Uranium Species in aFormalLow-Valent State

2009 ◽  
Vol 131 (30) ◽  
pp. 10406-10420 ◽  
Author(s):  
Ilia Korobkov ◽  
Serge Gorelsky ◽  
Sandro Gambarotta
Keyword(s):  
Dft Study ◽  
Uranium Complexes ◽  
Valent State ◽  
Uranium Species

scholarly journals Density functional theory (DFT) calculations of VI/V reduction potentials of uranyl coordination complexes in non-aqueous solutions

2019 ◽  
Vol 21 (6) ◽  
pp. 3227-3241 ◽  
Author(s):  
Krishnamoorthy Arumugam ◽  
Neil A. Burton
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Aqueous Solutions ◽  
Density Functional ◽  
Coordination Complexes ◽  
Dft Study ◽  
Redox Behavior ◽  
Functional Theory ◽  
Reduction Potentials ◽  
Uranium Complexes

Of particular interest within the +6 uranium complexes is the linear uranyl(vi) cation and it forms numerous coordination complexes in solution and exhibits incongruent redox behavior depending on coordinating ligands. This DFT study predicts VI/V reduction potentials of a range of uranyl(vi) complexes in non-aqueous solutions within ∼0.10−0.20 eV of experiment.

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

DFT study of the dual catalytic role of L-proline in the aldol reaction and the effect of water on it

2018 ◽  
Vol 24 (12) ◽  
Author(s):  
Yasaman Nobakht ◽  
Nematollah Arshadi
Keyword(s):  
Aldol Reaction ◽  
Dft Study ◽  
Effect Of Water ◽  
Catalytic Role

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

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 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
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