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

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.

Dissecting transmetalation reactions at the molecular level: C–B versus F–B bond activation in phenyltrifluoroborate silver complexes

2021 ◽  
Vol 50 (4) ◽  
pp. 1496-1506
Author(s):  
Fiona Bathie ◽  
Adam W. E. Stewart ◽  
Allan J. Canty ◽  
Richard A. J. O'Hair
Keyword(s):  
Gas Phase ◽  
Bond Activation ◽  
Molecular Level ◽  
Silver Complexes ◽  
Fundamental Model ◽  
Model Reactions

Gas-phase experiments and computation provide fundamental model reactions for aryl and fluoride transfer between silver and boron centres.

scholarly journals DFT Study on the Gas Phase Reactions of Pt+ and Pt with CO2

2013 ◽  
Vol 25 (8) ◽  
pp. 4783-4787
Author(s):  
Chuan-Feng Wang ◽  
Guo-Liang Dai
Keyword(s):  
Gas Phase ◽  
Dft Study ◽  
Gas Phase Reactions

Competitive activation of C–H and C–X bonds in gas phase reaction of Pt with CH2FCl: A DFT study

2010 ◽  
Vol 959 (1-3) ◽  
pp. 8-14 ◽  
Author(s):  
Tao Hong Li ◽  
Chuan Ming Wang ◽  
Xiao Guang Xie ◽  
Zhu Ming Jian
Keyword(s):  
Gas Phase ◽  
Dft Study ◽  
Phase Reaction ◽  
Gas Phase Reaction ◽  
Competitive Activation

Combined gas-phase electron diffraction/mass spectrometry and DFT study of the molecular structure of zinc(II) etioporphyrin-II

2015 ◽  
Vol 26 (5-6) ◽  
pp. 1521-1530 ◽  
Author(s):  
Natalya V. Tverdova ◽  
Alexander E. Pogonin ◽  
Anatoly A. Ischenko ◽  
Valentina D. Rumyantseva ◽  
Oscar I. Koifman ◽  
...  
Keyword(s):  
Molecular Structure ◽  
Mass Spectrometry ◽  
Electron Diffraction ◽  
Gas Phase ◽  
Dft Study ◽  
Gas Phase Electron Diffraction

DFT Study of deNOxReactions in the Gas Phase: Mimicking the Reaction Mechanism over BaNaY Zeolites

2009 ◽  
Vol 113 (24) ◽  
pp. 6730-6739 ◽  
Author(s):  
Chun-Yi Sung ◽  
Randall Q. Snurr ◽  
Linda J. Broadbelt
Keyword(s):  
Reaction Mechanism ◽  
Gas Phase ◽  
Dft Study

Theoretical investigation of the reactivity in the C–F bond activation of CH3F by Lu+ in the gas phase

2006 ◽  
Vol 431 (4-6) ◽  
pp. 223-226 ◽  
Author(s):  
Ze-Yu Liu ◽  
Yong-Cheng Wang ◽  
Zhi-Yuan Geng ◽  
Xiao-Yan Yang ◽  
Han-Qing Wang
Keyword(s):  
Gas Phase ◽  
Theoretical Investigation ◽  
Bond Activation
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