scholarly journals Theoretical Study on the Catalytic Cycle and Ligands Effect for the Pd(II)-Catalyzed Heck Reaction

2015 ◽  
Vol 16 (0) ◽  
pp. 30-38
Author(s):  
Shohei Sanada ◽  
Takaaki Kuroda ◽  
Michinori Sumimoto ◽  
Kenji Hori
Keyword(s):  
Heck Reaction ◽  
Theoretical Study ◽  
Catalytic Cycle

Theoretical Study on Catalyst Activation of Palladacycles in Heck Reaction

2008 ◽  
Vol 26 (2) ◽  
pp. 358-362 ◽  
Author(s):  
Chen WANG ◽  
Yao FU ◽  
Zhe LI ◽  
Qing-Xiang GUO
Keyword(s):  
Heck Reaction ◽  
Theoretical Study ◽  
Catalyst Activation

Mechanism of N-heterocyclic carbene-catalyzed chemical fixation of CO2 with aziridines: a theoretical study

RSC Advances ◽  
2014 ◽  
Vol 4 (33) ◽  
pp. 17236-17244 ◽  
Author(s):  
Weiyi Li ◽  
Dongfeng Huang ◽  
Yajing Lv
Keyword(s):  
Theoretical Study ◽  
Active Species ◽  
Catalytic Cycle ◽  
Catalyst Precursor ◽  
Chemical Fixation

Free NHC is a catalyst precursor, while the carboxylate intermediate is the active species in the catalytic cycle.

Dual Catalytic Cycle of H2 and H2O Oxidations by a Half-Sandwich Iridium Complex: A Theoretical Study

2019 ◽  
Vol 58 (11) ◽  
pp. 7274-7284 ◽  
Author(s):  
Kei Ikeda ◽  
Yuta Hori ◽  
Muhammad Haris Mahyuddin ◽  
Yoshihito Shiota ◽  
Aleksandar Staykov ◽  
...  
Keyword(s):  
Theoretical Study ◽  
Catalytic Cycle ◽  
Iridium Complex ◽  
Half Sandwich

A theoretical study on the mechanism of ruthenium(ii)-catalyzed phosphoryl-directed ortho-selective C–H bond activations: the phosphoryl hydroxy group triggered Ru(ii)/Ru(0) catalytic cycle

2017 ◽  
Vol 4 (8) ◽  
pp. 1482-1492 ◽  
Author(s):  
Peng Chen ◽  
Ying Sun ◽  
Yile Wu ◽  
Liu (Leo) Liu ◽  
Jun Zhu ◽  
...  
Keyword(s):  
Hydroxy Group ◽  
Theoretical Study ◽  
Catalytic Cycle ◽  
Bond Activations

A theoretical study on the mechanism of ruthenium(ii)-catalyzed phosphoryl-directed ortho-selective C–H bond activations has been reported.

Access to Substituted Indenol Ethers via a Regioselective Intermolecular Carbopalladation Cascade

2019 ◽  
Author(s):  
Brandon L. Coles-Taylor ◽  
Maximilian S. McCallum ◽  
Andrés G. Muñoz ◽  
Brian Michel
Keyword(s):  
Heck Reaction ◽  
Reductive Elimination ◽  
Catalytic Cycle ◽  
Reaction Conditions ◽  
Powerful Approach ◽  
Migratory Insertion ◽  
Ynol Ethers ◽  
Hydride Elimination ◽  
Turn Over

Alkyne carbopalladation reactions represent a powerful approach to generating multiple new C–C bonds and substituted alkenes, however regioselectivity is often challenging for intermolecular variants. By utilizing ynol ethers as polarized alkynes we observe complete regiocontrol of migratory insertion with Pd–Ar species. A Heck reaction was used to turn-over the catalytic cycle by intercepting the vinyl-Pd adduct of carbopalladation with a pendant alkene. When using <i>o</i>-iodo styrenes substrates the resulting products are oligosubstituted 1-indenol ethers with defined stereochemistry based on the initial alkene geometry. By blocking β-hydride elimination we demonstrated C–H and C–C reductive elimination steps for catalyst turnover. Herein we report the optimization of reaction conditions, scope, and alternative termination steps.

A theoretical study of the catalytic cycle of ethylene hydrogenation by a bipalladium cluster

2000 ◽  
Vol 10 (2) ◽  
pp. 51-53 ◽  
Author(s):  
Viktor M. Mamaev ◽  
Igor P. Gloriozov ◽  
Dmitrii A. Lemenovskii ◽  
Yurii V. Babin
Keyword(s):  
Theoretical Study ◽  
Catalytic Cycle ◽  
Ethylene Hydrogenation

scholarly journals Theoretical study on the mechanism of iridium-catalyzed γ-functionalization of primary alkyl C–H bonds

2016 ◽  
Vol 94 (12) ◽  
pp. 1028-1037 ◽  
Author(s):  
Zhe Li ◽  
Miaoren Xia ◽  
Russell J. Boyd
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Experimental Observation ◽  
Density Functional ◽  
Theoretical Study ◽  
Reductive Elimination ◽  
Catalytic Cycle ◽  
Catalyst Precursor ◽  
Functional Theory ◽  
Initial Formation

The mechanism of the iridium-catalyzed functionalization of a primary C–H bond at the γ position of an alcohol 5 is investigated by density functional theory (DFT) calculations. A new IrIII–IrV mechanism is found to be more feasible than the previously reported IrI–IrIII mechanism. 10 In the IrIII–IrV mechanism, the reaction begins with the initial formation of (Me4phen)IrIII(H)[Si(OR)Et2]2 from the catalyst precursor, [Ir(cod)OMe]2 (cod = 1,5-cyclooctadiene). The catalytic cycle includes five steps: (1) the insertion of norbornene into the Ir–H bond to produce (Me4phen)IrIII(norbornyl)[Si(OR)Et2]2 (R = –CH(C2H5)C3H7); (2) the Si–H oxidative addition of HSi(OR)Et2 to form (Me4phen)IrVH(norbornyl)[Si(OR)Et2]3; (3) the reductive elimination of norbornane to furnish (Me4phen)IrIII[Si(OR)Et2]3; (4) the intramolecular C–H activation of the primary C–H bond at the γ position; and (5) the Si–C reductive elimination to produce the final product and regenerate the catalyst. The highest barrier in the IrIII–IrV mechanism is 7.3 kcal/mol lower than that of the IrI–IrIII mechanism. In addition, the regioselectivity of the C–H activation predicted by this new IrIII–IrV mechanism is consistent with experimental observation.

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