2-硝基丙烯热解反应的理论研究

Theoretical Study on the Thermal Decomposition of 2-nitropropene

利用MO—AM1方法研究了2-硝基丙烯热解的反应途径。结果表明,2-硝基丙烯可能首先热解产生一个四元环状中间体。该中间体依照分步过程继续分解时,存在两种可能的途径,其中先断N—O键的反应过程比先断C—C键的过程从能量上更为有利。反应过程中电荷无明显转移,具有双自由基反应特点。

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.