Quantum mechanical study on the oxidation of ethyl vinyl ketone initiated by an OH radical

2018 ◽  
Vol 20 (12) ◽  
pp. 1708-1715
Author(s):  
Subrata Paul ◽  
Nand Kishor Gour ◽  
Ramesh Chandra Deka
Keyword(s):  
Vinyl Ketone ◽  
Thermochemical Data ◽  
Quantum Mechanical ◽  
Oh Radical ◽  
Ethyl Vinyl ◽  
Mechanical Study ◽  
Quantum Mechanical Study

All possible reactions of EVK with OH radical along with thermochemical data (in kcal mol−1) at the M06-2X level.

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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