Theoretical studies on the possible conformers and properties of tetranitrodiazidoacetylhexaazaisowurtzitane (TNDAIW)

Tetranitrodiazidoacetylhexaazaisowurtzitane (TNDAIW) is a novel polyazapolycyclic caged polyazidonitramine explosive first synthesized in our laboratory. All of the possible conformers of TNDAIW are optimized using both the AM1 and PM3 methods. TNDAIW is predicted to have more polymorphs than hexanitrohexaazoisowurtzitane (CL-20). The HF/6-31G(d) level of theory is used to investigate the lowest energy structures of D-TNDAIW for both AM1 and PM3. The possible conformers of TNDAIW are predicted to be more stable than epsilon-CL-20 based on the N-NO₂ bond lengths. The impact and shock sensitivities of both the possible DA- and DP-TNDAIW are lower than the corresponding ones of epsilon-CL-20. TNDAIW with the possible conformers is estimated to be a promising novel high energy density explosive.