Effects of Electronic Delocalization and Hydrostatic Compression on Structure and Properties of Cage Compound 4‐Trinitroethyl‐2,6,8,10,12‐pentanitrohexaazaisowurtzitane

Abstract

The structural and electronic properties of cage compound 6,8,10, were studied by density functional theory to explore the influence of substituents on electron delocalization and hydrostatic compression effects. Results indicate N-NO 2 bonds experience more marked weakening effect than that of C-C bonds and the cleavage of C-NO 2 bond may trigger the initiation decomposition in gas TNE-CL-20. In the case of TNE-CL-20 crystal, the increasing pressure leads to the drop in hardness of a-and b-directions are obviously than in cdirection. The detailed analysis of band structure and density of states reveal that the interactions between electrons are strengthened under high pressure.[a] Dr.

Decomposition Kinetics of Substituted Energetic Isowurtzitane Cage Molecules Hexanitrohexaazaisowurtzitane (CL‐20) and TEX: A Comparative Study

“…Thermal hazard assessment of TEX also has been carried out by using accelerating rate calorimeter and the results are reported in literature . There are reports wherein, computational and experimental techniques have been used to determine the thermal behaviour of energetic molecules …”