Computational study of the double C–Cl bond activation of dichloromethane and phosphinealkylation at [CoCl(PR3)3]

2013 ◽  
Vol 42 (12) ◽  
pp. 4208-4217 ◽  
Author(s):  
Andrés G. Algarra ◽  
Pierre Braunstein ◽  
Stuart A. Macgregor
Keyword(s):  
Bond Activation ◽  
Computational Study

Selective C−C vs C−H Bond Activation by Rhodium(I) PCP Pincer Complexes. A Computational Study

2000 ◽  
Vol 122 (29) ◽  
pp. 7095-7104 ◽  
Author(s):  
Andreas Sundermann ◽  
Olivier Uzan ◽  
David Milstein ◽  
Jan M. L. Martin
Keyword(s):  
Bond Activation ◽  
Computational Study ◽  
Pincer Complexes ◽  
Pcp Pincer

Unexpected Stability of CO-Coordinated Palladacycle in Bidentate Auxiliary Directed C(sp3)–H Bond Activation: A Combined Experimental and Computational Study

2019 ◽  
Vol 38 (9) ◽  
pp. 2022-2030 ◽  
Author(s):  
Yi Jiang ◽  
Shuo-Qing Zhang ◽  
Fei Cao ◽  
Jiao-Xia Zou ◽  
Jing-Lu Yu ◽  
...  
Keyword(s):  
Bond Activation ◽  
Computational Study

Unveiling the potential of scandium complexes for methane C–H bond activation: a computational study

2019 ◽  
Vol 43 (31) ◽  
pp. 12257-12263 ◽  
Author(s):  
Ana Paula de Lima Batista ◽  
Antonio G. S. de Oliveira-Filho ◽  
Ataualpa A. C. Braga
Keyword(s):  
Bond Activation ◽  
Computational Study ◽  
Mild Conditions

Sc(i) complexes activate methane C–H bonds under mild conditions.

scholarly journals Metal control of selectivity in acetate-assisted C–H bond activation: an experimental and computational study of heterocyclic, vinylic and phenylic C(sp2)–H bonds at Ir and Rh

2014 ◽  
Vol 5 (6) ◽  
pp. 2340-2346 ◽  
Author(s):  
Kevin J. T. Carr ◽  
David L. Davies ◽  
Stuart A. Macgregor ◽  
Kuldip Singh ◽  
Barbara Villa-Marcos
Keyword(s):  
Bond Activation ◽  
Computational Study ◽  
Metal Catalyst ◽  
Kinetic Control ◽  
Dft Studies ◽  
Thermodynamic Control

Experimental and DFT studies show the selectivity of C–H bond activation at [MCl2Cp*]2 (M = Ir, Rh) species can be controlled by the choice of metal catalyst, reflecting kinetic control at M = Ir and thermodynamic control at M = Rh.

Computational Study of the C−H Bond Activation in Ethylene on a Binuclear Ruthenium Complex

2008 ◽  
Vol 27 (15) ◽  
pp. 3681-3692 ◽  
Author(s):  
Samat Tussupbayev ◽  
Sergei F. Vyboishchikov
Keyword(s):  
Bond Activation ◽  
Ruthenium Complex ◽  
Computational Study

scholarly journals Si–H addition followed by C–H bond activation induced by a terminal thorium imido metallocene: a combined experimental and computational study

2014 ◽  
Vol 5 (8) ◽  
pp. 3165 ◽  
Author(s):  
Wenshan Ren ◽  
Enwei Zhou ◽  
Bo Fang ◽  
Guofu Zi ◽  
De-Cai Fang ◽  
...  
Keyword(s):  
Bond Activation ◽  
Computational Study
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