氧桥多呋咱类化合物爆轰性能预估

Predicting on the Detonation Performances of Poly-furazans with Oxy Bridges

采用B3LYP／6-31G方法对二硝基链式氧桥多呋咱（C2nN2n＋2O2n-3）（n=2—7）体系及环式氧桥多呋咱（C2nN2nO2n）（n=2—4，6）体系进行了结构全优化，得到其稳定的几何构型；采用Monte-Carlo方法预估了密度；设计等键等电子反应计算了生成焓；运用Kamlet公式预测了爆速、爆压和爆热。分析了两种体系中n的变化对其爆轰性能的影响规律。结果表明：（1）二硝基链式或环式氧桥多呋咱结构中，随着重复单元呋咱环数量的增加，化合物爆轰性能参数（爆速、爆压和爆热等）呈现减少的趋势；（2）当n相同时，环式氧桥多呋咱比链式氧桥多呋咱更稳定。因此，对于该类化合物应选择爆轰性能好的4，4’-二硝基双呋咱醚（n=2，链式）及1，4-二氧[2，3；5，6]二并呋咱环已烷（n=2，环式）进行合成。

Poly-furazans on a chain（C2nN2n＋2O2n-3） （ n = 2 - 7 ） and on a circle （C2nN2nO2n） （ n = 2 - 4,6 ） were optimized at B3LYP/6-31G theory level. The steady geometric configurations were obtained. The densities were calculated theoretically by Monte-Carlo method, and the enthalpies of formation were obtained by designing reactions having equal bonds and equal electronic pairs. The detonation velocities, detonation pressures and detonation heats were predicted by the formula of Kamlet. The relationships between detonation performance and n of two systems were studied, respectively. The results show that： （1） Detonation velocities, detonation pressures and detonation heats of two systems decrease with increasing of n; （2） The stabilities of poly furazana with oxy bridges on a circle are better than that on a chain when n is equal. Therefore, 4,4＇-dinitrobifurazan ether （ n = 2, chaln） and 1,4-dioxino[ 2,3 ;5,6 ] oxadiazole（ n = 2 ,circle） are the target compounds for synthesis due to their good detonation performances.