Abstract
In the present research, ethane-1,2-diaminium trinitromethanide ([NH3C2H4NH3][C(NO2)3]2) as a novel energetic dicationic ionic liquid (EDIL) was synthesized in a simple manner. The synthesized [NH3C2H4NH3][C(NO2)3]2 was characterized using FT-IR, Mass, 1H NMR, 13C NMR and DSC analysis. [NH3C2H4NH3][C(NO2)3]2 showed good thermal stability and decomposition enthalpy, which is significant compared to traditional energetic materials such as 1,3,5-Trinitro-1,3,5-triazinane (RDX) and 1,3,5,7-Tetranitro-1,3,5,7-tetrazocane (HMX). Also, a number of computational approaches such as electrostatic maps, electron density properties, enthalpy of formation and volumetric for [NH3C2H4NH3][C(NO2)3]2 were explored. The interaction energy and structural parameters of the prepared DIL is estimated at M06-2X/6–311++G (2d,2p) level of theory.
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