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.

Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab initio Calculations

2019 ◽  
Author(s):  
Javad Noroozi ◽  
William Smith
Keyword(s):  
Molecular Dynamics ◽  
Free Energy ◽  
Ab Initio Calculations ◽  
Gas Phase ◽  
Quantum Chemical ◽  
Phase Reaction ◽  
Pka Values ◽  
Gas Phase Reaction ◽  
Reaction Free Energy ◽  
Energy Simulations

We use molecular dynamics free energy simulations in conjunction with quantum chemical calculations of gas phase reaction free energy to predict alkanolamines pka values. <br>

Using estimative reaction free energy to predict splice sites and their flanking competitors

Gene ◽  
2008 ◽  
Vol 424 (1-2) ◽  
pp. 115-120 ◽  
Author(s):  
Hong-Ying Jin ◽  
Liao-Fu Luo ◽  
Li-Rong Zhang
Keyword(s):  
Free Energy ◽  
Splice Sites ◽  
Reaction Free Energy

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

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
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