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Citation: Ji Yong-Qiang, Fu Xiao-Yuan. Theoretical Study on the Thermal Decomposition of 2-nitropropene[J]. Acta Physico-Chimica Sinica, ;1994, 10(01): 22-25. doi: 10.3866/PKU.WHXB19940107 shu

Theoretical Study on the Thermal Decomposition of 2-nitropropene

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

Received Date: 29 June 1992
Available Online: 15 January 1994

The thermal decomposition of 2-nitropropene has been studied by using the quantum chemical method LCAO-MO-AM1. The result obtained indicates that 2-nitropropene may be decomposed via a stepwise process. In the first step, a four-membered ring intermediate (to see the reaction (1) at p.1) can be formed. As for the second step, there are two possible reaction pathways. One of them is to cleavage N—O bond firstly, while another one is to break C—O bond at first. From the energetic point of view, the former one is more favorable. The concerned five-membered ring transition state has not been obtained by geometric optimization.
- 2-nitropropene,
- Intermediate,
- Transition state,
- Decomposition,
- LCAO-MO-AM1
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