5,5′-氧化偶氮双(4-硝基-1,2,3-三唑-1-)氧化呋咱的理论研究与性能预估

Theoretical Study and Prediction of Properties for 5,5′-Azoxy-bis(4-nitro-1,2,3-triazol-1-yl)-furoxan

设计了一种新型富氮类高能量密度化合物5,5′-氧化偶氮双(4-硝基-1,2,3-三唑-1-)氧化呋咱,采用密度泛函理论的B3LYP方法,在6-31G**基组水平上得到该化合物全优化构型;在振动分析的基础上求得体系的振动频率I、R谱;通过键级分析得到热解引发键的键离解能(BDE);预估了该化合物密度、生成焓、爆速、爆压和爆热,并预测了撞击感度。结果表明,该化合物存在11个强吸收峰,校正后热解引发键的BDE为144.77 kJ/mol,热分解活化能为204.93 kJ/mol,稳定性较优;密度1.975 g/cm3、生成焓963.837 kJ/mol、爆速9 015 m/s(K-J)、9 337 m/s(VLW),爆压38.64 GPa(K-J)、50.60 GPa(VLW);撞击感度H50为16.89 cm,稍低于RDX(24 cm)和HMX(26 cm)。

A novel high-energy density compound 5,5′-azoxy-bis（4-nitro-1,2,3-triazol-1-yl）-furoxan was designed.The stable geometry of the compound was optimized at B3LYP/6-31G＊＊ theoretical level.Its vibrational frequencies and IR spectrum were obtained on the basis of vibrational analysis.The bond dissociation energy（BDE） of thermolysis initiation bond was calculated theoretically by bond order analysis.The density and enthalpy of formation of the compound were calculated theoretically by a Monte-Carlo method and prediction formula presented by Politzer,respectively.Its detonation velocity and detonation pressure were also predicted by the formulae of Kamlet-Jacobs and VLW.The impact sensitivity was predicted by the formula of Keshavarz and co-workers.The results show that there are 11 strong peaks in the calculated IR spectrum.BDE value of the thermolysis initiation bond was 144.77kJ·mol-1,the activation energies of decomposition is 204.93kJ·mol-1,and the stability was excellent.The density,enthalpy of formation,detonation velocity and detonation pressure are 1.975g·cm-3,963.837kJ·mol-1,9015m·s-1（K-J）,9337m·s-1（VLW）,38.64Gpa（K-J） and 50.60Gpa（VLW）,respectively.Predicted value of H50 is 16.89cm,which is lower than those of RDX（24cm） and HMX（26cm）.