Based on the full optimized molecular geometrical structures at the DFT-B3LYP/6- 311＋G^＊＊ level, there exists intramolecular hydrogen bond interaction for cyclic 2-diazo- 4,6-dinitrophenol. The assigned infrared sp...Based on the full optimized molecular geometrical structures at the DFT-B3LYP/6- 311＋G^＊＊ level, there exists intramolecular hydrogen bond interaction for cyclic 2-diazo- 4,6-dinitrophenol. The assigned infrared spectrum is obtained and used to compute the thermodynamic properties. The results show that there are four main characteristic regions in the calculated IR spectra of the title compound. The detonation velocities and pressures are also evaluated by using Kamlet-Jacobs equations based on the calculated density and condensed phase heat of formation. Thermal stability and the pyrolysis mechanism of 2- diazo-4,6-dinitrophenol are investigated by calculating the bond dissociation energies at the B3LYP/6-311＋G^＊＊ level.展开更多
文摘Based on the full optimized molecular geometrical structures at the DFT-B3LYP/6- 311＋G^＊＊ level, there exists intramolecular hydrogen bond interaction for cyclic 2-diazo- 4,6-dinitrophenol. The assigned infrared spectrum is obtained and used to compute the thermodynamic properties. The results show that there are four main characteristic regions in the calculated IR spectra of the title compound. The detonation velocities and pressures are also evaluated by using Kamlet-Jacobs equations based on the calculated density and condensed phase heat of formation. Thermal stability and the pyrolysis mechanism of 2- diazo-4,6-dinitrophenol are investigated by calculating the bond dissociation energies at the B3LYP/6-311＋G^＊＊ level.
