Abstract:

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.

Key words: 2-nitropropene, Intermediate, Transition state, Decomposition, LCAO-MO-AM1