Theoretical study on the reaction route for the major liquid product from pyrolysis of triethylamine

Triethylamine can work as an initiator for promoting the cracking of heptane, and the mechanism study helps to understand the initiating effect. While, the components in liquid product can hardly be purely separated for further analysis. In this paper, two compounds are found of well matching a same mass spectrum, so the liquid product by the pyrolysis of triethylamine is further determined by Gaussian 98. It is found that N,N-diethyl radical is the most stable intermediate during the homologous pyrolysis process. The energies of two transition-states of two possible reaction routes from N,N-diethyl radical are compared, through which the reaction route is clarified and the liquid product is identified as N-ethylidene-ethanamine.