Conformational analysis of bistetrazole energetic compound in neutral and anionic forms

The synthesis of modern energetic materials such as bistetrazole is an area of intense research both in terms of synthetic and computational investigations. 5,5′- bistetrazole is composed from two tetrazole rings which are directly attached to one another either by one C atom (Fig. 1). This compound has low sensitivity, high performance, and high thermal stability as well as being environmentally friendly [1]. In this study, the conformational analysis of 5,5′-bistetrazole compound in neutral and anionic forms was performed by density functional theory (DFT) calculations at M06- 2X/AUG-cc-pVTZ level of theory. New evidences about the stability and rotational energy barrier of these valuable energetic compounds were reported.