Theoretical Study on Vibrational Spectra,Detonation Properties and Pyrolysis Mechanism for Cyclic 2-Diazo-4,6-dinitrophenol |
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| Authors: | Xiao-hong Li Geng-xin Yin Xian-zhou Zhang |
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| Affiliation: | 1.College of Physics and Engineering, Henan University of Science and Technology, Luoyang 471003, China;Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, Luoyang 471023, China2.Luoyang Key Laboratory of Photoelectric Functional Materials, Henan University of Science and Technology, Luoyang 471023, China3.College of Physics and Information Engineering, Henan Normal University, Xinxiang 453007, China |
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| Abstract: | 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. |
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| Keywords: | Cyclic 2-diazo-4 6-dinitrophenol Pyrolysis mechanism Detonation property Infrared spectrum |
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