Oxidative addition transition states of Pd(0) complexes in polar solvent—a DFT study involving implicit and explicit solvation

Tetrahedron ◽  
2013 ◽  
Vol 69 (27-28) ◽  
pp. 5715-5718 ◽  
Author(s):  
Eirik Lyngvi ◽  
Franziska Schoenebeck
Keyword(s):  
Polar Solvent ◽  
Transition States ◽  
Oxidative Addition ◽  
Dft Study ◽  
Implicit And Explicit ◽  
Explicit Solvation

A DFT study of germane activation in ruthenium complexes. σ-coordination versus oxidative addition

2003 ◽  
Vol 27 (9) ◽  
pp. 1385-1391 ◽  
Author(s):  
Ridha Ben Said ◽  
Khansaa Hussein ◽  
Bahoueddine Tangour ◽  
Sylviane Sabo-Etienne ◽  
Jean-Claude Barthelat
Keyword(s):  
Ruthenium Complexes ◽  
Oxidative Addition ◽  
Dft Study

Ligand Size Effect on PdLn Oxidative Addition with Aryl Bromide: A DFT Study

2010 ◽  
Vol 23 (2) ◽  
pp. 175-179 ◽  
Author(s):  
Wen-jing Sun ◽  
Wei Chu ◽  
Liang-jun Yu ◽  
Cheng-fa Jiang
Keyword(s):  
Size Effect ◽  
Oxidative Addition ◽  
Dft Study ◽  
Aryl Bromide

Exploring the Solvatochromism of Betaine 30 with Ab Initio Tools: From Accurate Gas-Phase Calculations to Implicit and Explicit Solvation Models

2017 ◽  
Vol 23 (17) ◽  
pp. 4108-4119 ◽  
Author(s):  
Šimon Budzák ◽  
Titouan Jaunet-Lahary ◽  
Adèle D. Laurent ◽  
Christian Laurence ◽  
Miroslav Medved' ◽  
...  
Keyword(s):  
Ab Initio ◽  
Gas Phase ◽  
Solvation Models ◽  
Implicit And Explicit ◽  
Explicit Solvation

Oxidative Addition Promoted C–C Bond Cleavage in Rh-Mediated Cyclopropenone Activation: A DFT Study

ACS Catalysis ◽  
2019 ◽  
Vol 9 (12) ◽  
pp. 10876-10886 ◽  
Author(s):  
Yixin Luo ◽  
Chunhui Shan ◽  
Song Liu ◽  
Tao Zhang ◽  
Lei Zhu ◽  
...  
Keyword(s):  
Bond Cleavage ◽  
Oxidative Addition ◽  
Dft Study

A DFT Study of Transition States for C−H Activation on the Ru(0001) Surface†

2000 ◽  
Vol 104 (14) ◽  
pp. 3364-3369 ◽  
Author(s):  
I. M. Ciobîcǎ ◽  
F. Frechard ◽  
R. A. van Santen ◽  
A. W. Kleyn ◽  
J. Hafner
Keyword(s):  
Transition States ◽  
Dft Study

A DFT Study of the Boulton−Katritzky Rearrangement of (5R)-4-Nitrosobenz[c]isoxazole and Its Anion:  Pseudopericyclic Reactions with Aromatic Transition States

2004 ◽  
Vol 69 (21) ◽  
pp. 7013-7017 ◽  
Author(s):  
Angeles Peña-Gallego ◽  
Jesús Rodríguez-Otero ◽  
Enrique M. Cabaleiro-Lago
Keyword(s):  
Transition States ◽  
Dft Study

Oxidative addition of 2-substituted azolium salts to Group-10 metal zero complexes—A DFT study

2007 ◽  
pp. 4650 ◽  
Author(s):  
David C. Graham ◽  
Kingsley J. Cavell ◽  
Brian F. Yates
Keyword(s):  
Oxidative Addition ◽  
Dft Study ◽  
Group 10 ◽  
Azolium Salts
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