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.

Pt-Pd Nanoalloy for the Unprecedented Activation of Carbon-Fluorine Bond at Low Temperature

2019 ◽  
Author(s):  
Raghu Nath Dhital ◽  
keigo nomura ◽  
Yoshinori Sato ◽  
Setsiri Haesuwannakij ◽  
Masahiro Ehara ◽  
...  
Keyword(s):  
Activation Energy ◽  
Low Temperature ◽  
Dft Calculations ◽  
Bond Activation ◽  
Mild Conditions ◽  
Selective Transformation ◽  
Rate Determining Step ◽  
Highly Active ◽  
Harsh Conditions ◽  
Reaction Profile

Carbon-Fluorine (C-F) bonds are considered the most inert organic functionality and their selective transformation under mild conditions remains challenging. Herein, we report a highly active Pt-Pd nanoalloy as a robust catalyst for the transformation of C-F bonds into C-H bonds at low temperature, a reaction that often required harsh conditions. The alloying of Pt with Pd is crucial to activate C-F bond. The reaction profile kinetics revealed that the major source of hydrogen in the defluorinated product is the alcoholic proton of 2-propanol, and the rate-determining step is the reduction of the metal upon transfer of the <i>beta</i>-H from 2-propanol. DFT calculations elucidated that the key step is the selective oxidative addition of the O-H bond of 2-propanol to a Pd center prior to C-F bond activation at a Pt site, which crucially reduces the activation energy of the C-F bond. Therefore, both Pt and Pd work independently but synergistically to promote the overall reaction

scholarly journals Pd/Ni-Catalyzed Germa-Suzuki coupling via dual Ge–F bond activation

2021 ◽  
Author(s):  
Hajime Kameo ◽  
Akihiro Mushiake ◽  
Tomohito Isasa ◽  
Hiroyuki Matsuzaka ◽  
Didier Bourissou
Keyword(s):  
Bond Activation ◽  
Suzuki Coupling ◽  
Mild Conditions ◽  
Dual Activation

Pd/Ni → Ge–F interactions supported by phosphine-chelation were found to trigger dual activation of Ge–F bonds under mild conditions.

scholarly journals Direct Sulfoxidation of Aromatic Methyl Thioethers with Aryl Halides by Copper-Catalyzed C(sp3)–H Bond Activation

Catalysts ◽  
2019 ◽  
Vol 9 (1) ◽  
pp. 105
Author(s):  
Runsheng Xu ◽  
Yueer Zhu ◽  
Feixiang Xiong ◽  
Suli Tong
Keyword(s):  
Bond Activation ◽  
Bond Formation ◽  
Aryl Halides ◽  
Biologically Active ◽  
Mild Conditions ◽  
Methyl Thioethers ◽  
High Yields

A copper-catalyzed direct sulfoxidation reaction by C(sp3)–H bond activation has been developed. Starting from sample aromatic methyl thioethers with aryl halides, versatile biologically-active arylbenzylsulfoxide derivatives were efficiently synthesized in good to high yields under mild conditions. This new methodology provides an economical approach toward C(sp3)–C(sp2) bond formation.

Bulky Titanium Amides: C-H Bond Activation under Mild Conditions

2014 ◽  
Vol 2014 (8) ◽  
pp. 1289-1302 ◽  
Author(s):  
Christian Adler ◽  
Alexander Bekurdts ◽  
Detlev Haase ◽  
Wolfgang Saak ◽  
Marc Schmidtmann ◽  
...  
Keyword(s):  
Bond Activation ◽  
Mild Conditions

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

scholarly journals C–H and N–H Bond Annulation of Benzamides with Isonitriles Catalyzed by Cobalt(III)

Synthesis ◽  
2017 ◽  
Vol 49 (17) ◽  
pp. 3937-3944 ◽  
Author(s):  
Deepti Kalsi ◽  
Nagaraju Barsu ◽  
Pardeep Dahiya ◽  
Basker Sundararaju
Keyword(s):  
Functional Group ◽  
Bond Activation ◽  
Green Solvent ◽  
Tert Butyl ◽  
Mild Conditions

A simple efficient, atom-economical procedure was developed for the cobalt-catalyzed C–H bond annulation of benzamides with isonitriles under mild conditions. The reaction tolerates a variety of functional group including heterocycles. Diverse 3-(alkylimino)-2-quinolin-8-yl-2,3-dihydro-1H-isoindol-1-ones were synthesized using isonitriles as the C1 source through C–H and N–H bond annulation via C–H bond activation in a ‘green’ solvent. Vinylamides were also used similarly with tert-butyl isonitrile to give 3-(tert-butylimino)-1-quinolin-8-yl-1H-pyrrol-2(5H)-ones.

scholarly journals A Computational Study of Ammonia Combustion in MILD Conditions

2021 ◽  
Author(s):  
Ruslan Khamedov ◽  
Wonsik Song ◽  
Francisco E. Hernandez Perez ◽  
Hong G. Im
Keyword(s):  
Computational Study ◽  
Mild Conditions

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
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