scholarly journals Mechanistic insights into the C–H activation of methane mediated by the unsupported and silica-supported VO2OH and CrOOH: a DFT study

RSC Advances ◽  
2021 ◽  
Vol 11 (19) ◽  
pp. 11295-11303
Author(s):  
Shidong Zhao ◽  
Lishuang Ma ◽  
Yanyan Xi ◽  
Hongyan Shang ◽  
Xufeng Lin
Keyword(s):  
Bond Activation ◽  
Support Effect ◽  
Dft Study

The support effect of silica was studied with DFT for the C–H bond activation of methane on a V(v) or a Cr(iii) site. Both of the PCET and HAT mechanisms were computationally characterized.

C–C versus C–H bond activation of propyne by Y: A DFT study

2009 ◽  
Vol 907 (1-3) ◽  
pp. 119-125 ◽  
Author(s):  
Tao Hong Li ◽  
Chuan Ming Wang ◽  
Shi Wen Yu ◽  
Xiang Yi Liu ◽  
Hui Fu ◽  
...  
Keyword(s):  
Bond Activation ◽  
Dft Study

Novel Intramolecular CAryl–S Bond Activation by an Electron Rich, Ring-Expanded-NHC-Rh centre: A Combined Experimental and DFT Study

2011 ◽  
Vol 64 (8) ◽  
pp. 1141 ◽  
Author(s):  
Abeer Binobaid ◽  
Kingsley J. Cavell ◽  
Mikhail S. Nechaev ◽  
Benson M. Kariuki
Keyword(s):  
Bond Activation ◽  
Reaction Pathway ◽  
Heterocyclic Carbenes ◽  
Dft Study ◽  
Dft Studies ◽  
X Ray ◽  
Carbene Complex ◽  
Donor Capacity ◽  
Insight Into ◽  
Sulfur Bond

The reaction of (o-MeSPh)-N-functionalized tetrahydropyrimidinium salts with KN(SiMe3)2 and [Rh(COD)Cl]2 in THF leads to the formation of a novel dimeric RhIII bis-carbene complex. The reaction involves the unexpected cleavage/oxidative addition of the aryl-sulfur bond to give dimeric metallated RhIII with bridging MeS< moieties. This unusual reaction is probably a consequence of the sterically imposing structure and strong donor capacity of ring-expanded N-heterocyclic carbenes (RE-NHCs). An X-ray structure of the [(Ph,DIPP-NHC)Rh(Cl)(SMe)2] product complex has been obtained, and DFT studies were undertaken to gain an insight into the reaction pathway.

The Competitive O–H versus C–H Bond Activation of Ethanol and Methanol by VO2+ in Gas Phase: A DFT Study

2013 ◽  
Vol 117 (24) ◽  
pp. 5161-5170 ◽  
Author(s):  
Lianming Zhao ◽  
Min Tan ◽  
Juan Chen ◽  
Qiuyue Ding ◽  
Xiaoqing Lu ◽  
...  
Keyword(s):  
Gas Phase ◽  
Bond Activation ◽  
Dft Study

Regiospecific C(naphthyl)-H Bond Activation by Platinum(II) - Isolation, Characterization, Reactivity and TD-DFT Study of the Cycloplatinate Complexes

2011 ◽  
pp. n/a-n/a
Author(s):  
Achintesh Narayan Biswas ◽  
Purak Das ◽  
Vivek Bagchi ◽  
Amitava Choudhury ◽  
Pinaki Bandyopadhyay
Keyword(s):  
Bond Activation ◽  
Dft Study ◽  
Td Dft

A DFT study on the difference of C–H bond activation by Pd(II) and Pd(IV) complex

2015 ◽  
Vol 1056 ◽  
pp. 41-46 ◽  
Author(s):  
Xue Zhao ◽  
Chuanzhi Sun ◽  
Yating Lu ◽  
Zhong Xing ◽  
Nan Sun ◽  
...  
Keyword(s):  
Bond Activation ◽  
Dft Study ◽  
The Difference

Enhancement C H bond activation of methane via doping Pd, Pt, Rh and Ni on Cu(1 1 1) surface: A DFT study

2019 ◽  
Vol 715 ◽  
pp. 323-329 ◽  
Author(s):  
Zhao Jiang ◽  
Zhiqiang Wu ◽  
Tao Fang ◽  
Chunhai Yi
Keyword(s):  
Bond Activation ◽  
Dft Study

C(naphthyl)–H bond activation by rhodium: isolation, characterization and TD-DFT study of the cyclometallates

RSC Advances ◽  
2011 ◽  
Vol 1 (7) ◽  
pp. 1279 ◽  
Author(s):  
Achintesh Narayan Biswas ◽  
Purak Das ◽  
Sandip Sengupta ◽  
Amitava Choudhury ◽  
Pinaki Bandyopadhyay
Keyword(s):  
Bond Activation ◽  
Dft Study ◽  
Td Dft
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