A First-Principles Investigation of the Hydrogen Bond Interaction and the Sensitive Characters in cis-1,3,4,6-Tetranitrooctahydroimidazo-[4,5-d] imidazole

A theoretical study of structural and electronic properties of cis-1,3,4,6-tetranitrooctahydroimidazo-[4,5-d] imidazole (BCHMX) crystal is performed using density functional theory. The band structure, the total density of states, the atomic orbit projected density of states (PDOS) of C, N, O, and H, and Mulliken population analysis are discussed. The study by analyzing the PDOS shows that the structure of BCHMX crystal possesses C-H center dot center dot center dot O intra-and intermolecular hydrogen bonding. There are hydrogen bonds between H-3-1s and O-5-2p orbits, H-2-1s and O-6-2p orbits of intramolecules and between H-2-1s and O-1-2p orbits of intermolecules. The reasons for the smaller impact sensitivity compared with beta-1,3,5,7-tetranitro-1,3,5,7-tetrazocane and 1,3,5-trinitro-1,3,5-triazinane are also explored from the band gap in the crystal and the weakest bond dissociation energy in single molecule. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem 111: 4457-4464, 2011