Theoretical and Experimental Study of the α‐ and β‐Phase of Diammonium 5,5′‐Bistetrazole‐1,1′‐Diolate (ABTOX)

Abstract

AbstractTwo new phase of diammonium 5,5′‐bistetrazole‐1,1′‐diolate (α‐ and β‐ABTOX) were prepared, and its structure were characterized by FT‐IR spectroscopy and single X‐ray diffraction. The thermal decomposition processes of α‐ and β‐ABTOX were studies by means of the DTA‐TG and TG‐MS technologies, the crystal morphology of α‐ and β‐ABTOX were studied by SEM technology. The results show thermal stability of α‐ABTOX is better than β‐ABTOX, the crystal morphology of α‐ and β‐ABTOX are rhombus and square. Finally, front orbital energies and the molecular electronic potential (MEP) of α‐ and β‐ABTOX were studied using density functional theory (DFT) B3LYP/6‐311G(d, p) basis set level.