scholarly journals Synthesis, Thermal Kinetic Analysis and DFT Calculations of Pyrazine and Pyridine Complexes of Copper(II) Thiocyanate

2018 ◽  
Vol 22 (2) ◽  
pp. 499
Author(s):  
Hasan NAZIR ◽  
Arda ATAKOL ◽  
Emine Kübra İNAL ◽  
Nurcan ACAR ◽  
Erdal EMİR ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Kinetic Analysis ◽  
Pyridine Complexes ◽  
Thermal Kinetic Analysis

scholarly journals Mechanistic Study on the Reaction of pinB-BMes2 with Alkynes Based on Experimental Investigation and DFT Calculations: Gradual Change of Mechanism Depending on the Substituent

2021 ◽  
Author(s):  
Linlin Wu ◽  
Chiemi Kojima ◽  
Ka Ho Lee ◽  
Shogo Morisako ◽  
Zhenyang Lin ◽  
...  
Keyword(s):  
Experimental Investigation ◽  
Transition Metal ◽  
Dft Calculations ◽  
Kinetic Analysis ◽  
Reaction Rate ◽  
Mechanistic Study ◽  
Isomer Ratio ◽  
Gradual Change ◽  
Isomeric Mixture ◽  
Metal Free

Transition-metal free direct and base-catalyzed 1,2-diborations of arylacetylenes using pinB-BMes2 provided syn/anti-isomeric mixture of diborylalkenes. The kinetic analysis showed that the reaction rate and isomer ratio were affected by reaction...

Advances in new multicomponent crystal system: structure, thermal kinetic analysis, photoluminescent, and biological activity investigations

2020 ◽  
Vol 142 (1) ◽  
pp. 191-201 ◽  
Author(s):  
Lilia Croitor ◽  
Manuela Crisan ◽  
Gabriela Vlase ◽  
Titus Vlase ◽  
Florin Bodnarescu ◽  
...  
Keyword(s):  
Biological Activity ◽  
Kinetic Analysis ◽  
System Structure ◽  
Crystal System ◽  
Thermal Kinetic Analysis

The Kinetic Analysis of Oxidized Oil During the High Pressure Air Injection by Thermal Kinetic Analysis

2015 ◽  
Vol 33 (3) ◽  
pp. 319-326 ◽  
Author(s):  
Y.-B. Li ◽  
Y.-F. Chen ◽  
W.-F. Pu ◽  
F.-Y. Jin ◽  
C.-D. Yuan ◽  
...  
Keyword(s):  
High Pressure ◽  
Kinetic Analysis ◽  
Air Injection ◽  
Oxidized Oil ◽  
Thermal Kinetic Analysis

scholarly journals Mechanistic Studies of Pd(II)-Catalyzed E/Z Isomerization of Unactivated Alkenes: Evidence for a Monometallic Nucleopalladation Pathway

2020 ◽  
Author(s):  
Rei Matsuura ◽  
Malkanthi Karunananda ◽  
Mingyu Liu ◽  
Nhi Nguyen ◽  
Donna Blackmond ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Kinetic Analysis ◽  
Kinetic Modeling ◽  
Spectroscopic Studies ◽  
Mechanistic Studies ◽  
Common Process ◽  
Directing Group

Pd(II)-catalyzed <i>E</i>/<i>Z</i> isomerization of alkenes is a common process—yet is largely uncharacterized, particularly with non-conjugated alkenes. In this work, the mechanism of Pd(II)-catalyzed <i>E</i>/<i>Z</i> isomerization of unactivated olefins containing an aminoquinoline-based amide directing group is probed using <i>in situ</i> kinetic analysis, spectroscopic studies, kinetic modeling, and DFT calculations. The directing group allows for stabilization and monitoring of previously undetectable intermediates. Collectively, the data are consistent with isomerization occurring through a monometallic nucleopalladation mechanism.

scholarly journals Dicoordinate Au(I)–Ethylene Complexes as Hydroamination Catalysts

2021 ◽  
Author(s):  
Miquel Navarro ◽  
Macarena G. Alferez ◽  
Morgane de Sousa ◽  
Juan Miranda-Pizarro ◽  
Jesus Campos
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Kinetic Analysis ◽  
Density Functional ◽  
Catalytic Performance ◽  
Phosphine Ligands ◽  
Functional Theory ◽  
Sterically Demanding ◽  
Ethylene Bond ◽  
Full Conversion

A series of gold(I)–ethylene  complexes containing a family of bulky phosphine ligands has been prepared. The use of these sterically congested ligands is crucial to stabilize the gold(I)–ethylene bond and prevent decomposition, boosting up their catalytic performance in the highly underexplored hydroamination of ethylene. The precatalysts bearing the most sterically demanding phosphines showed excellent results reaching full conversion to the hydroaminated products under low ethylene pressure (1 bar). Kinetic analysis together with density functional theory (DFT) calculations revealed that the assistance of a second molecule of the nucleophile as a proton shuttle is preferred even when using an extremely congested cavity-shaped Au(I) complex.

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