Rationalizing Product Formation in Piperazine Degradation: A Computational Study

Knowledge of the origins of degradation products observed during amine degradation is crucial to developing new, more efficient amines for future carbon-capture plants. Here, we report on a series of density functional theory (DFT) calculations rationalizing the routes to products observed from piperazine degradation studies. Experimentally viable routes to the formation of 1-(2-aminoethyl)-2-imidazolidone (AEI), N-(2-aminoethyl)piperazine (AEP), 1-[2-[(2-aminoethyl)amino] ethyl] piperazine (AEAEPZ), N-(2-hydroxyethyl)piperazine (HEP), and 1,1'-(1,2ethandiyl)bis-piperazine (PEP) are presented. The modeling studies reported here are essential for the construction of chemical kinetic mechanisms, which can predict the byproduct formation from thermal and oxidative degradation.

Automated summary

This study presents a series of density functional theory calculations on the routes to degradation products observed from piperazine degradation, which are crucial for predicting the formation of byproducts from thermal and oxidative degradation.