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 con- formers 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.