First principles study on the structure and electronic properties of 2-nitrimino-1-nitroimidazolidine

The properties of 2‐Nitrimino‐1‐nitroimidazolidine are calculated by using SIESTA code, which adopts the standard Kohn‐Sham self‐consistent density functional method in the local density approximation. The structures and electronic properties are analyzed, and the factors that affect the impact sensitivity are discussed based on the crystal structure, band energy, and projected density of state. The reason for the smaller impact sensitivity compared to RDX (hexahydro‐1,3,5‐trinitro‐1,3,5‐triazine) is also explored from several respects such as the weakest bond dissociation energy in single molecule, and hydrogen bond, band gap in the crystal. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009