Shock-driven electron redistribution studies of triamino trinitrobenzene using time-resolved Raman spectroscopy and first-principle calculation

Shock-driven electron redistribution of triamino trinitrobenzene has been studied by time-resolved Raman spectroscopy and first-principle calculation. The variation trends of electron densities of C-NO2 bonds, H-N-H bonds and intermolecular hydrogen bonds (inter-HB) are respectively analyzed from the Raman peak shifts and the intensity changes under shock conditions. In addition, the pressure-dependent effective bond order is calculated by density functional theory. By combining the experimental and computational results, it is deduced that electrons redistribute mainly through two paths under shock loading. In one path, the electrons transfer from the H-N-H, C-NH2, N-O bonds, and the intramolecular hydrogen bonds (intra-HB) to the inter-HB; and in the other path, the electrons transfer from the N-O and C-C bonds to the C-NO2 bonds. These results suggest that this mechanism is reversible under relatively modest shock conditions and may change the strength orders of some chemical bonds and make some chemical bonds broken easily under violent shock conditions.