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• W2128941349 abstract "Density functional theory (DFT) has been employed to study the geometric and electronic structures of six dinitrate esters including ethylene glycol dinitrate (EGDN), diethylene glycol dinitrate (Di-EGDN), triethylene glycol dinitrate (Tri-EGDN), tetraethylene glycol dinitrate (Tetra-EGDN), pentaethylene glycol dinitrate (Penta-EGDN) and hexaethylene glycol dinitrate (Hexa-EGDN) at the B3LYP/6-31G* level. Their IR spectra were obtained and assigned by vibrational analysis. Based on the frequencies scaled by 0.96 and the principle of statistic thermodynamics, the thermodynamic properties were evaluated, which were linearly related with the number of CH2CH2O groups as well as the temperature, obviously showing good group additivity. Detonation performances were evaluated by the Kamlet-Jacobs equations based on the calculated densities and heats of formation. It was found that density, detonation velocity, detonation pressure decreased with the increase of the number of CH2CH2O groups. Thermal stability and the pyrolysis mechanism of the title compounds were investigated by calculating the bond dissociation energies (BDE) at the B3LYP/6-31G* level. For the nitrate esters, the O-NO2 bond is a trigger bond during a thermolysis initiation process." @default.
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• W2128941349 date "2009-10-01" @default.
• W2128941349 modified "2023-09-23" @default.
• W2128941349 title "Theoretical Studies on the Structures, Thermodynamic Properties, Detonation Performance, and Pyrolysis Mechanisms for Six Dinitrate Esters" @default.
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• W2128941349 doi "https://doi.org/10.1002/cjoc.200990314" @default.
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