ATO的DFT研究、热力学性质及绝热至爆时间
Huozhayao Xuebao/Chinese Journal of Explosives and Propellants（2009）
Abstract
用DFT法在B3LYP/6-311G**水平上对作为结构单元的4-氨基-1,2,4-三唑-5-酮(ATO)进行了理论研究,评述了它的布居分析及稳定性.运用Micro-DSCⅢ微热量仪对ATO的比热容进行了测定,拟合得到其比热容与温度的关系式为Cp＝1.482 915-6.209 699×10-3T+1.699 017×10-5T2 (J·g-1·K-1) 和298.15 K时标准摩尔热容114.18 J·mol-1·K-1.根据热容与热力学函数关系, 计算得到了ATO以298.15 K为基准在283～353K 温区的焓、熵和吉布斯自由能.根据热容关系式及其热分解参数估算其绝热至爆时间为408.05 s.
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Key words
4-amino-1,2,4-triazol-5-one,Adiabatic time-to-explosion,ATO,Density functional theory,Physical chemistry,Specific heat capacity,Thermodynamic property
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