Kinetics of the Reaction of Methyl Radical with Methanol
p. 111-117
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2018
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oai:112.137.131.14:VNU_123-616352018-04-26T20:11:58Z Kinetics of the Reaction of Methyl Radical with Methanol Động học phản ứng của gốc metyl với metanol Nguyen, Huu Tho Nguyen, Xuan Sang Kinetic methyl methanol ab initio p. 111-117 This work studied theoretically in details the mechanism, kinetics and thermochemistry of reactions of methyl radical with methanol. The theoretical study was carried out by ab initio molecular orbital theory based on CCSD(T)/B3LYP/6-311++G(3df,2p) methods in conjunction variational transition state theory (VTST). Calculated results showed that, in the temperature range from 300K to 2000K, and the pressure at 760 Torr, temperature dependent rate constants of the reactions were: CH3 + CH3OH ® CH4 + CH2OH k(T) = 2.146´10-27.T4.64.exp(-33.47[kJ/mol/RT), CH3 + CH3OH ® CH4 + CH3O k(T) = 2.583´10-27.T4.52.exp(-29.56[kJ/mol/RT), CH3 + CH3OH ® H + CH3OCH3 k(T) = 1.025´10-23.T3.16.exp(-186.84[kJ/mol/RT) When the reaction temperature is above 730 K, the abstraction process of H in –CH3 group of methanol will occur faster. The abstraction process of H in –OH group dominates when the reaction temperature is below 730 K. 2018-04-24T03:46:44Z 2018-04-24T03:46:44Z 2018 Article 2588-1140 http://repository.vnu.edu.vn/handle/VNU_123/61635 other Vol 34;No 1 application/pdf H. : ĐHQGHN |
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Vietnam National University, Hanoi |
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VNU Library & Information Center |
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Vietnam |
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VNU Digital Repository |
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other |
| topic |
Kinetic methyl methanol ab initio |
| spellingShingle |
Kinetic methyl methanol ab initio Nguyen, Huu Tho Nguyen, Xuan Sang Kinetics of the Reaction of Methyl Radical with Methanol |
| description |
p. 111-117 |
| format |
Article |
| author |
Nguyen, Huu Tho Nguyen, Xuan Sang |
| author_facet |
Nguyen, Huu Tho Nguyen, Xuan Sang |
| author_sort |
Nguyen, Huu Tho |
| title |
Kinetics of the Reaction of Methyl Radical with Methanol |
| title_short |
Kinetics of the Reaction of Methyl Radical with Methanol |
| title_full |
Kinetics of the Reaction of Methyl Radical with Methanol |
| title_fullStr |
Kinetics of the Reaction of Methyl Radical with Methanol |
| title_full_unstemmed |
Kinetics of the Reaction of Methyl Radical with Methanol |
| title_sort |
kinetics of the reaction of methyl radical with methanol |
| publisher |
H. : ĐHQGHN |
| publishDate |
2018 |
| url |
http://repository.vnu.edu.vn/handle/VNU_123/61635 |
| _version_ |
1680963949842923520 |