An insight into the thermal decomposition mechanism of 1-Butyl-3-methyl-imidazolium-5-aminotetrazolate guided by Py-GC–MS and DFT

Abstract

Ionic liquids containing azole-based heterocyclic rings are potentially energetic due to the high nitrogen content and positive heat of formation. The thermal decomposition mechanism of 1-Butyl-3-methyl-imidazolium-5-aminotetrazolate (BMIMAT) has been studied by use of Py-GC–MS and B3LYP/6–311 + G(d,p) level of density functional theory (DFT). The mechanism of decomposition observed is a bimolecular nucleophilic substitution (SN2) reaction. The kinetics of decomposition is studied using Kissinger and Ozawa-Flynn-Wall (FWO) methods and the activation energy (Ea) obtained is complemented with computational studies.