An Advanced Heat-ResistantExplosive through RegionalIsomerization and Intramolecular Integration

Among all compounds constructed by intramolecular integration, <b>4</b> (<i>T</i>_d = 321 °C, <i>D</i> = 8799 m s^–1, IS = 35 J) that integrates ortho amino nitro group and tetrazole framework possesses a much better comprehensive performance than most widely used heat-resistant explosive HNS (<i>T</i>_d = 318 °C, <i>D</i> = 7612 m s^–1, IS = 5 J), which suggest that it might be a candidate for advanced heat-resistant explosive. Compared with <b>8</b>, isomer <b>4</b> shows significant improvement in density, thermal stability and sensitivity, which may be caused by the relatively strong structural aromaticity, hydrogen bond and large face-to-face π–π interaction surfaces strength.