Intra- versus Intermolecular Carbon-to-Carbon Proton Transfers in the Reactions of Arynes with Nitrogen Nucleophiles: A DFT Study

2018 ◽  
Vol 83 (10) ◽  
pp. 5384-5391 ◽  
Author(s):  
Yi Wang ◽  
Zhi-Xiang Yu
Keyword(s):  
Dft Study ◽  
Proton Transfers ◽  
Nitrogen Nucleophiles

A DFT study on proton transfers in hydrolysis reactions of phosphate dianion and sulfate monoanion

2014 ◽  
Vol 35 (30) ◽  
pp. 2195-2204 ◽  
Author(s):  
Shinichi Yamabe ◽  
Guixiang Zeng ◽  
Wei Guan ◽  
Shigeyoshi Sakaki
Keyword(s):  
Dft Study ◽  
Proton Transfers ◽  
Hydrolysis Reactions

A DFT study on the reaction mechanism of dimerization of methyl methacrylate catalyzed by N-heterocyclic carbene

2014 ◽  
Vol 16 (37) ◽  
pp. 20001-20008 ◽  
Author(s):  
Yunxia Li ◽  
Yanyan Zhu ◽  
Wenjing Zhang ◽  
Donghui Wei ◽  
Yingying Ran ◽  
...  
Keyword(s):  
Reaction Mechanism ◽  
Methyl Methacrylate ◽  
Energy Barrier ◽  
Dft Study ◽  
The Novel ◽  
Proton Transfers

The novel proton transfers assisted by methyl methacrylate lower the energy barrier of the dimerization.

DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

2009 ◽  
Author(s):  
Manuel Fernández-Gómez ◽  
Amparo Navarro ◽  
MªPaz Fernández-Liencres ◽  
Mónica Moral ◽  
José Manuel Granadino-Roldán ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Dft Study
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