Bistriazolotriazole-tetramine: commendable energetic moiety and cation.

The optimization and energy calculations of all the designed compounds were carried out at the B3LYP/6-311 +  + G(d,p) and M06-2X/def2-TZVPP levels, utilizing the Gaussian software package. The molecular surface electrostatic potential, quantum theory of atoms in molecules (QTAIM), reduced density gradient (RDG), and noncovalent interaction (NCI) analysis were performed by employing Multiwfn software. The EXPLO5 (v 7.01) thermochemical code and PILEM web application were used to predict the detonation properties.