新型高氮含能化合物的理论设计和合成研究

项目名称： 新型高氮含能化合物的理论设计和合成研究

项目编号： No.10876013

项目类型： 面上项目

立项/批准年度： 2009

项目学科： 化学工业

项目作者： 朱卫华

作者单位： 南京理工大学

项目金额： 32万元

中文摘要： 运用DFT方法系统研究了1,2,4,5-四嗪类衍生物、单环呋咱类衍生物、桥联双呋咱类衍生物、桥联双四唑类衍生物、氧化呋咱类衍生物、1,2,4,5-四嗪与四唑或呋咱缩合衍生物、碳桥联双亚氨基四唑衍生物、氮桥联双亚氨基四唑衍生物、四氮杂金刚烷衍生物的分子和电子结构；预测了典型高氮含能化合物（HNECs）的晶体能带和电子结构；探讨了能量与稳定性之间的联系。对上述九个系列不同类型HNECs化合物进行了理论设计，预测其晶体密度、生成焓、热稳定性和爆轰性能，根据能量与稳定性相结合的判别标准，筛选出38个可供合成的高能低感目标候选物。开展了1,2,4,5-四嗪高能衍生物的合成研究，总结了相关的合成方法，合成出三个新的化合物：3,6-二(1-硝基-1H -1,2,3,4-四唑-5-氨基)-1,2,4,5-四嗪、3,6-二（3-氨基-呋咱-4-氨基）-1,2,4,5-四嗪和3,6-二（3-硝基-呋咱-4-氨基）-1,2,4,5-四嗪。

中文关键词： 高氮含能化合物；能量性质；热稳定性；高能低感候选物；实验合成

英文摘要： The molecular and electronic structures of 1,2,4,5-tetrazine derivatives, monofurazan derivatives, bridged difurazans derivatives, bridged ditetrazoles derivatives, furoxan derivatives, tetrazole- or furazan-functionalized 1,2,4,5-tetrazine derivatives, carbon-bridged diiminotetrazole derivatives, nitrogen-bridged diiminotetrazole derivatives, and tetraazaadamantane derivatives were systematically studied by using DFT method. Among the derivatives, the energy band and electronic structures of some typical high-nitrogen energetic compounds (HNECs) were predicted. The relationship between energy and stability was discussed. Theoretical design on the above nine series of different types of the HNECs was carried out and their crystal densities, heats of formation, thermal stabilities, and detonation properties were calculated. According to the quantitative criteria of energy and stability of a high-energy density compound, 38 derivatives may be regarded as the potential candidates with high energy and reduced sensitivity for experimental synthesis. The synthetic studies on the 1,2,4,5-tetrazine derivatives were performed and their synthetic routines were obtained. Three new compounds, 3,6-bis(1-nitro-1H-1,2,3,4-tetrazole-5-ylamino)-1,2,4,5-tetrazine,3,6-bis(3-amino-furazan-4-ylamino)-1,2,4,5-tetrazine, and 3,6-bis(3-nitro-furazan-4-ylamino)-1,2,4,5 -tetrazine, have been synthesized.

英文关键词： High-nitrogen enegetic compounds;Energetic properties;Thermal stabilities;Candidates with high enregy and reduced sensitivity;Experimental synthesis