Gas-phase kinetics and mechanism of diallyl sulfide thermal decomposition

2003 ◽  
Vol 16 (3) ◽  
pp. 153-157 ◽  
Author(s):  
M. R. Gholami ◽  
M. Izadyar
Keyword(s):  
Thermal Decomposition ◽  
Gas Phase ◽  
Kinetics And Mechanism ◽  
Diallyl Sulfide ◽  
Gas Phase Kinetics

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.

Photo-oxidation of Dimethyl Malonate Initiated by Chlorine Atoms in Gas Phase: Kinetics and Mechanism

2017 ◽  
Vol 121 (45) ◽  
pp. 8577-8582 ◽  
Author(s):  
Guido N. Rimondino ◽  
Diana P. Henao ◽  
Walter J. Peláez ◽  
Gustavo A. Argüello ◽  
Fabio E. Malanca
Keyword(s):  
Gas Phase ◽  
Kinetics And Mechanism ◽  
Dimethyl Malonate ◽  
Chlorine Atoms ◽  
Photo Oxidation ◽  
Gas Phase Kinetics

Gas-Phase Kinetics and Mechanism of the Reactions of Protonated Hydrazine with Carbonyl Compounds. Gas-Phase Hydrazone Formation:  Kinetics and Mechanism

2004 ◽  
Vol 126 (9) ◽  
pp. 2744-2754 ◽  
Author(s):  
Thomas G. Custer ◽  
Shuji Kato ◽  
Veronica M. Bierbaum ◽  
Carleton J. Howard ◽  
Glenn C. Morrison
Keyword(s):  
Gas Phase ◽  
Carbonyl Compounds ◽  
Kinetics And Mechanism ◽  
Gas Phase Kinetics ◽  
Formation Kinetics

High-temperature gas-phase kinetics of the thermal decomposition of tetramethoxysilane

2019 ◽  
Vol 37 (1) ◽  
pp. 1133-1141 ◽  
Author(s):  
P. Sela ◽  
S. Peukert ◽  
J. Herzler ◽  
Y. Sakai ◽  
M. Fikri ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
High Temperature ◽  
Gas Phase ◽  
Gas Phase Kinetics ◽  
Kinetics Of ◽  
High Temperature Gas

scholarly journals Theoretical studies on gas-phase kinetics and mechanism of H-abstraction reaction from methanol by ClO and BrO radicals

RSC Advances ◽  
2015 ◽  
Vol 5 (49) ◽  
pp. 39110-39121 ◽  
Author(s):  
Samiyara Begum ◽  
Ranga Subramanian
Keyword(s):  
Gas Phase ◽  
Theoretical Approach ◽  
Kinetics And Mechanism ◽  
Theoretical Studies ◽  
Gas Phase Kinetics ◽  
Abstraction Reaction

The gas-phase kinetics and mechanism of two channel hydrogen (H) abstraction reaction either hydroxyl H-atom or methyl H-atom from methanol (CH3OH) by halogen monoxide (XO, X = Cl, Br) radical have been investigated using theoretical approach.

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