Characterization, bomb calorimetric measurements and quantum chemical calculations of high energetic dense oxidizers (HEDO)

摘要

The characterization of new high energetic dense materials (HEDOs) [1] is presented including multinuclear N MR spectroscopy, vibrational analysis (IR, Raman), mass spectroscopy as well as elemental analysis. The thermal stability is studied using differential scanning calorimeter. Furthermore, X-ray diffraction studies were performed to unknown compounds and are presented. An interesting point of the characterization is the comparison of the values of standard e nthalpy of formation, obtained from bomb c alorimetric m easurements and from quantum chemical calculations. Additionally a c ouple of well known oxidizer compounds are measured and c alculated. The energies of formation are calculated on the CBS-4M [2] and other composite methods (CBS-QB3[3, 4], G3[5], G4[6]) using Gaussian 09 R evision CM [7]. The heats of combustion are measured with a static isoperibolic bomb calorimeter. The quantum chemical calculations are in agreement with thermodynamic quantities like standard heats and enthalpies of formation.