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

DFT Study of the Olefin Metathesis Catalyzed by Ruthenium Complexes

2003 ◽  
Vol 22 (5) ◽  
pp. 940-947 ◽  
Author(s):  
Fernando Bernardi ◽  
Andrea Bottoni ◽  
Gian Pietro Miscione
Keyword(s):  
Olefin Metathesis ◽  
Ruthenium Complexes ◽  
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

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

Oxidative addition capability of triphosphine iron and ruthenium complexes with methyl iodide

2004 ◽  
Vol 689 (4) ◽  
pp. 801-810 ◽  
Author(s):  
Piotr Jaunky ◽  
Helmut W. Schmalle ◽  
Montserrat Alfonso ◽  
Thomas Fox ◽  
Heinz Berke
Keyword(s):  
Methyl Iodide ◽  
Ruthenium Complexes ◽  
Oxidative Addition

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

scholarly journals Cooperative Metal + Ligand Oxidative Addition and σ-Bond Metathesis: A DFT Study

2018 ◽  
Vol 37 (3) ◽  
pp. 309-313 ◽  
Author(s):  
Kent G. Lopez ◽  
Thomas R. Cundari ◽  
J. Brannon Gary
Keyword(s):  
Oxidative Addition ◽  
Dft Study ◽  
Metal Ligand

scholarly journals DFT Study on the Oxidative Addition of 4-Substituted Iodobenzenes on Pd(0)-Phosphine Complexes

2015 ◽  
Vol 2015 ◽  
pp. 1-6 ◽  
Author(s):  
Tímea R. Kégl ◽  
László Kollár ◽  
Tamás Kégl
Keyword(s):  
Free Energy ◽  
Dissociation Energy ◽  
Linear Correlation ◽  
Oxidative Addition ◽  
Dft Study ◽  
Solvation Effect ◽  
Dispersion Correction ◽  
Phosphine Complexes ◽  
Hammett Constants ◽  
Reaction Free Energy

The oxidative addition of 4-substituted iodobenzenes on Pd(0)-PMe3 complexes has been studied at the BP86 level of theory including dispersion correction and solvation effect, with tetrahydrofuran as solvent. The bisphosphine pathway was found to be barrierless, whereas the monophosphine route is hampered by the high dissociation energy of trimethylphosphine. The reaction free energy of this step shows linear correlation with the Hammett constants of the para substituents with the most electron withdrawing groups being the most exergonic.

Aluminum(i) β-diketiminato complexes activate C(sp2)–F and C(sp3)–F bonds by different oxidative addition mechanisms: a DFT study

2017 ◽  
Vol 53 (58) ◽  
pp. 8196-8198 ◽  
Author(s):  
Chloe E. Pitsch ◽  
Xiaotai Wang
Keyword(s):  
Reaction Mechanisms ◽  
Oxidative Addition ◽  
Ion Pair ◽  
Dft Study ◽  
Concerted Mechanism ◽  
Stepwise Mechanism ◽  
Dft Computations

DFT computations reveal different reaction mechanisms for the oxidative addition of C(sp2)–F and C(sp3)–F bonds to the Al(i) complexes: a concerted mechanism for C(sp2)–F and a stepwise mechanism for C(sp3)–F involving fluoride transfer and the formation and recombination of an ion pair.

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