Synthesis, crystal structure and DFT calculation of an energetic perchlorate amine salt

The molecular and crystal structures of ethylenediamine triethylenediamine tetraperchlorate (SY) have been determined by XRD. The compound crystallizes in the orthorhombic system (space group Cmc21) with cell dimensions a=8.1030(16), b=24.725(5) and c=10.195(2) Å. Band structure and density of states (DOS) were calculated by a Dmol3 method. The first principle tight-binding method within general gradient approximation (GGA) has been used to study the electronic band structure as well as density of states (DOS) and Fermi energy.

► Ethylenediamine triethylenediamine tetraperchlorate (SY) was synthesized with cell dimensions a=8.1030(16), b=24.725(5) and c=10.195(2) Å. ► The first principle tight-binding method within general gradient approximation (GGA) has been used to study the electronic band structure as well as density of state (DOS) and Fermi energy. ► We have determined the crystal structure, done the DFT calculation such as the energy band structure and density of state (DOS).