高能叠氮基化合物HNC(N_3)_2的合成设计与稳定性  

Synthetic Designation and Stability Study of High Energetic Compound HNC(N_3)_2

作　　者：张国华[1] 解伟誉 刘芳[1] 陈春天[1] 

机构地区：[1]哈尔滨理工大学应用科学学院,黑龙江哈尔滨150080

出　　处：《哈尔滨理工大学学报》2016年第6期111-116,共6页Journal of Harbin University of Science and Technology

基　　金：国家自然科学基金(11447130);黑龙江省自然科学基金(B201408;F201301);哈尔滨理工大学本科生创新性实验项目

摘　　要：富氮高能量密度化合物在实验室中能否被合成很大程度上依赖于其动力学稳定性.采用密度泛函方法(DFT-B3LYP/6-311+G(3df,2p)),利用OC(F)Cl的等电子体系HNC(F)Cl为反应物,与叠氮化钠Na N3合成多元高能量密度化合物HNC(N_3)_2.设计合成路径,分别对合成的中间产物HNC(F)N3以及最终产物HNC(N_3)_2各异构体的几何结构与动力学稳定性进行理论研究.结果显示,HNC(F)N3的最低分解为34.3 kcal·mol-1,HNC(N_3)_2的最低分解为31.7 kcal·mol-1,与已经在实验中合成出来的OC(N_3)_2(33.9 kcal·mol-1)相当,说明通过该渠道合成该化合物是可行的,并且在完全分解之后释放125 kcal·mol-1的热量,使其具有作为高能量密度化合物的应用价值.Compounds containing multi nitrogen atom have great potential as the so-called ＂high-energy density materials＂（HEDMs）.Due to the explosive nature,a HEDM usually has great difficulty in laboratory synthesis and characterization.In the present work,a new high energetic compounds were synthesized using HNC（F） Cl and Na N3 at density functional method（DFT-B3 LYP/6-311 ＋ G（3df,2p）） computationally.The geometrical structures and potential energy surfaces were investigated for intermediate synthetic compound HNC（F） N3 and final compound HNC（N3）2,for which the kinetic stabilities of them were determined.The lowest dissociational barrier was 34.3 kcal·mol^-1 and 34.6 kcal·mol^-1 for HNC（F） N3 and HNC（N3）2,respectively,and higher than OC（N3）2（33.9 kcal·mol^-1）,which has been synthesized in lab.The suitable high of the barrier towards to dissociation together with the high energy released（125 kcal·mol^-1） during its dissociated completely imply that HNC（N3）2will be a exciting candidate for HEDM.

关 键 词：高能量密度 势能曲面 动力学稳定性 分解通道 

分 类 号：O561.1[理学—原子与分子物理]