Kinetics and mechanism of hydration of ethylene oxide in dilute solution in the presence of Wofatit KPS catalyst

1981 ◽  
Vol 17 (3-4) ◽  
pp. 269-275 ◽  
Author(s):  
R. S. Boeva ◽  
S. V. Kotov ◽  
S. K. Ivanov
Keyword(s):  
Ethylene Oxide ◽  
Kinetics And Mechanism ◽  
Dilute Solution

Theoretical Study of the Kinetics and Mechanism of the Thermal Decomposition of 3-Oxetanone in the Gas Phase

2017 ◽  
Vol 42 (1) ◽  
pp. 36-43 ◽  
Author(s):  
Mohammad Khavani ◽  
Javad Karimi
Keyword(s):  
Thermal Decomposition ◽  
Carbon Monoxide ◽  
Ethylene Oxide ◽  
Gas Phase ◽  
Transition States ◽  
Decomposition Reaction ◽  
Kinetics And Mechanism ◽  
Methyl Radical ◽  
Decomposition Products ◽  
Concerted Mechanism

The kinetics and mechanism of the thermal decomposition reaction of 3-oxetanone in the gas phase were studied using quantum chemical calculations. The major products of this reaction are formaldehyde, ketene, carbon monoxide, ethylene oxide, ethylene and methyl radical. Formaldehyde, ketene, carbon monoxide and ethylene oxide are the initial decomposition products and other species are the products of ethylene oxide decomposition. The results of B3LYP and QCISD(T) calculations reveal that thermal decomposition of 3-oxetanone to ethylene oxide and carbon monoxide is more probable than to formaldehyde and ketene from an energy viewpoint. Moreover, quantum theory of atoms in molecules and natural bond orbital analysis indicate that 3-oxetanone decomposition to formaldehyde, ketene, carbon monoxide and ethylene occurs via a concerted mechanism and bonds that are involved in the transition states have a covalent character. Moreover, the calculated changes in bond lengths in the transition states reveal that bond breaking and new bond formation occur asynchronously in a concerted mechanism.

Ethylene oxide – kinetics and mechanism

2012 ◽  
Vol 1 (3) ◽  
pp. 321-327 ◽  
Author(s):  
Tapio Salmi ◽  
Mauricio Roche ◽  
José Hernández Carucci ◽  
Kari Eränen ◽  
Dmitry Murzin
Keyword(s):  
Ethylene Oxide ◽  
Kinetics And Mechanism
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