Direct dynamics determination of the reaction pathways for decomposition of the cross-linked epoxy resin constituent CH3NHCHCHCH3

Direct dynamics simulations at the MP2/6-31+G∗ level of theory were performed to study the unimolecular decomposition of the epoxy resin constituent CH3NHCHCHCH3 for the hyperthermal temperatures of 3500–5500 K. At these temperatures 33 different primary decomposition pathways were found, with CN bond dissociation to form CH3 + NHCHCHCH3 the most important path. In addition, during the 5.1 ps integration time of the simulations, an additional 15 secondary decomposition pathways were observed. The unimolecular products of the simulations are in qualitative agreement with those observed in the high temperature decomposition of a cross-linked epoxy resin for which CH3NHCHCHCH3 is a constituent.