The Initial Chemical Events in Cl-20 under Extreme Conditions: an Ab Initio Molecular Dynamics Study

CL-20 (Octahydro-1,3,4,7,8,10-hexanitro-5,2,6(iminomethenimino)-1H-imidazo[4,5-b]-pyrazin, C6H6N12O12), is an emerging energetic chemical that may replace RDX, however its degradation pathways are not well-known. In the present study molecular structure, electrostatic potential, vibrational spectrum and dynamics of thermal decomposition of CL-20 have been investigated by static and dynamic methods of ab initio computational chemistry. Based on good corresponding between predicted and computed data we concluded that the results of computational chemistry calculations can be used to guide predictions of the chemical behavior and degradation pathways of emerging contaminants in the environment.