Monoclinic Modification of Trimolecular Cocrystallizate of the High-Energy Polynitramine CL-20 with H2O2 and H2O: Synthesis and Structure

The structural evolution of CL-20-based energetic host–guest solvates at decomposition temperature according to the perceptions of THz spectroscopy

“…The peak positions of the vibrational modes of the functional groups were consistent with experimental results, 33 with symmetrical regions (1200-1400 cm −1 ), antisymmetric (1500-1650 cm −1 ) stretching vibrations of nitro groups, stretching C-H vibrations (3010-3060 cm −1 ), and stretching O-H vibrations of H 2 O 2 (3500-3600 cm −1 ) and H 2 O (3650-3700 cm −1 ). This indicates that classical MD simulations can be used to calculate the vibrational modes of CL-20-based energetic solvates with satisfactory accuracy.…”