Investigation of deuterated FOX-7 – changes in structural behavior and energetic characteristics after deuteration under ambient conditions

Abstract

For an investigation of the deuterium effect of N-deuterated compounds on the structural and thermal behavior, 1,1-diamino-2,2-dinitroethylene (FOX-7) was deuterated by deprotonation in heavy water and subsequent acidification with D₂SO₄. The status of deuteration progress was monitored by infrared spectra analysis and the deuteration level was determined via¹H q-NMR. The properties of FOX-7-D₄ were studied by single crystal X-ray diffraction and differential thermal analysis. In addition, the activation energy of thermal decomposition was determined, and the heat of formation and zero-point energy were calculated.