MOLECULAR STRUCTURE, QUANTUM CHEMICAL INVESTIGATION, AND THERMAL BEHAVIOR OF (DNAZ-CO)2
H.X. Ma1, N.N. Zhao1, B. Yan2, Y.L. Guan1, J.F. Li1, J.R. Song3
1 College of Chemical Engineering, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest Univer- sity
2 College of Chemical Engineering, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest Univer- sity School of Chemistry and Chemical Engineering, Yulin University
3 College of Chemical Engineering, Shaanxi Key Laboratory of Physico-Inorganic Chemistry, Northwest Univer- sity Conservation Technology Department, the Palace Museum
mahx@nwu.edu.cn
Keywords: bis-(3, 3-dinitroazetidinyl)-oxamide ((DNAZ-CO)2), molecular structure, quantum chemical investigation, thermal behavior
Pages: 540-547
Abstract
Bis-(3,3-dinitroazetidinyl)-oxamide ((DNAZ-CO)2) is an acyl derivative of 3,3-dinitroazetidine (DNAZ). It is prepared and its crystal structure is determined. The crystal is orthorhombic, Fdd2 space group, a = 13.136(14) Å, b = 19.48(3) Å, c = 10.326(14) Å, V = 2642 (6) Å3, Z = 8. A density functional theory (DFT) method of the Amsterdam Density Functional (ADF) package is used to calculate the geometry, frequencies, and properties. The optimized geometry, frontier orbital energy, and main atomic orbital percentage are obtained. The thermal behavior is studied under a non-isothermal condition by DSC and TG/DTG methods. The apparent activation energy (Ea) and pre-exponential factor (A) of the exothermic decomposition reaction of (DNAZ-CO)2 are 164.10 kJ·mol-1 and 1013.38 s-1 respectively. The critical temperature of thermal explosion is 272.20 °C. The values of ΔS≠, ΔH≠, and ΔG≠of this reaction are 6.44 J·mol-1··K-1, 163.76 kJ·mol-1 and 160.34 kJ·mol-1 respectively.
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