scholarly journals Research on the Thermal Decomposition Reaction Kinetics and Mechanism of Pyridinol-Blocked Isophorone Diisocyanate

Materials ◽  
2016 ◽  
Vol 9 (2) ◽  
pp. 110 ◽  
Author(s):  
Sen Guo ◽  
Jingwei He ◽  
Weixun Luo ◽  
Fang Liu
Keyword(s):  
Thermal Decomposition ◽  
Reaction Kinetics ◽  
Decomposition Reaction ◽  
Kinetics And Mechanism ◽  
Isophorone Diisocyanate

Heat Capacities and Nonisothermal Thermal Decomposition Reaction Kinetics ofd-Mannitol

2010 ◽  
Vol 55 (1) ◽  
pp. 119-124 ◽  
Author(s):  
Bo Tong ◽  
Rui-Bin Liu ◽  
Chang-Gong Meng ◽  
Feng-Yun Yu ◽  
Shou-Hua Ji ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Reaction Kinetics ◽  
Decomposition Reaction ◽  
Heat Capacities

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.

Kinetics and mechanism of the thermal decomposition reaction of 3,3-Bis(azidomethyl)oxetane/tetrahydrofuran copolymer

2010 ◽  
Vol 22 (11) ◽  
pp. 1219-1224 ◽  
Author(s):  
Yang Luo ◽  
Pei Chen ◽  
Feng-Qi Zhao ◽  
Rong-Zu Hu ◽  
Shang-Wen Li ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Decomposition Reaction ◽  
Kinetics And Mechanism

Non-isothermal thermal decomposition reaction kinetics of 2-nitroimino-5-nitro-hexahydro-1,3,5-triazine (NNHT)

2009 ◽  
Vol 167 (1-3) ◽  
pp. 205-208 ◽  
Author(s):  
Zhang Jiao-qiang ◽  
Gao Hong-xu ◽  
Su Li-hong ◽  
Hu Rong-zu ◽  
Zhao Feng-qi ◽  
...  
Keyword(s):  
Thermal Decomposition ◽  
Reaction Kinetics ◽  
Decomposition Reaction ◽  
Kinetics Of
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