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Citation: Zhang Shao-Wen, Fu Xiao-Yuan. A Theoretical Study on the Thermo Decomposition of HNCO to HNCNH and CO₂[J]. Acta Physico-Chimica Sinica, ;1994, 10(11): 1004-1008. doi: 10.3866/PKU.WHXB19941108 shu

A Theoretical Study on the Thermo Decomposition of HNCO to HNCNH and CO₂

1.
Department of Chemistry,Beijing Normal University,Beijing 100875

Received Date: 13 October 1993
Available Online: 15 November 1994

Ab initio RHF/3-21G method has been employed to study the mechanism of the bimolecular thermolysis of HNCO. The results show that this reaction is a stepwise reaction. The first step is the dimerization of HNCO to form a four-membered ring intermediate, the second step is the dissociation of the intermediate to form the products HNCNH and CO2. The calculated activation barrier for the steps are 172.55kJ•mol-1 and 83.68kJ•mol-1, respectively. It can be seen that the first step is the rate determining step, its barrier is in od agreement with experimental data (activation energy: 176.40±16.30 kJ•mol-1). The second step is a fast step, the four-membered ring intermediate can not stay as a final product. The reaction can be described as a stepwise non-synchronous reaction.
- HNCO,
- Thermolysis mechanism,
- Ab initio method
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A Theoretical Study on the Thermo Decomposition of HNCO to HNCNH and CO2

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通讯作者: 陈斌, bchen63@163.com

A Theoretical Study on the Thermo Decomposition of HNCO to HNCNH and CO₂