A quantum mechanical study of the mechanism and stereoselectivity of the N-heterocyclic carbene catalyzed [4 + 2] annulation reaction of enals with azodicarboxylates

2015 ◽  
Vol 2 (8) ◽  
pp. 874-884 ◽  
Author(s):  
Yang Wang ◽  
Linjie Zheng ◽  
Donghui Wei ◽  
Mingsheng Tang
Keyword(s):  
Dft Method ◽  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study

The mechanism and stereoselectivity of the NHC-catalyzed [4 + 2] annulation reaction of enals with azodicarboxylates have been investigated using the DFT method.

Catalytic isomerization of 1-pentene to cis-2-pentene over zeolites: A quantum mechanical study

2007 ◽  
Vol 106 (2-3) ◽  
pp. 394-398 ◽  
Author(s):  
Yu-Hua Guo ◽  
Min Pu ◽  
Hua-Feng Li ◽  
Ling-Yan Liu ◽  
Biao-Hua Chen
Keyword(s):  
Quantum Mechanical ◽  
Catalytic Isomerization ◽  
Mechanical Study ◽  
Quantum Mechanical Study

A quantum mechanical study of bioactive 3-chloro-2,5-dihydroxybenzyl alcohol through substitutions

2011 ◽  
Vol 130 (4-6) ◽  
pp. 965-979 ◽  
Author(s):  
Anoja Pushpamali Wickrama Arachchilage ◽  
Yong Wang ◽  
Feng Wang
Keyword(s):  
Quantum Mechanical ◽  
Mechanical Study ◽  
Quantum Mechanical Study
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