| 陈沫,宋纪蓉,马海霞.化学通报,2015,78(6):532-541. |
| 均四嗪衍生物结构、生成焓及爆轰性能的理论研究 |
| Theoretical Study on Structure, Enthalpies of Formation and Detonation Properties of S-tetrazine Derivatives |
| 投稿时间：2014-10-15 修订日期：2014-11-26 |
| DOI： |
| 中文关键词: 密度泛函理论,1,2,4,5-四嗪衍生物,生成焓,爆轰性能,热力学性质 |
| 英文关键词:Density functional theory, 1,2,4,5-tetrazine Derivatives, Heats of formation, Detonation property, thermodynamic property |
| 基金项目:国家自然科学基金项目，教育部新世纪优秀人才支持计划，高等学校博士学科点专项科研基金 |
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| 中文摘要: |
| 运用密度泛函理论DFT-wB97/6-31 G**方法对23种1,2,4,5-四嗪衍生物的几何结构、自然键轨道(NBO)和生成焓(EOF)进行研究，并在此基础上运用Kamlet-Jacobs方程估算衍生物的爆轰性能，得到其爆速在6.69~9.37km·s-1之间；基于统计热力学，求得部分标题化合物在200~800K温度范围内的热力学性质，随温度T升高，热容Cp、熵Sm及焓Hm逐渐增大。根据最小键级理论，C–R(取代基)键和N–R键可能是1,2,4,5-四嗪衍生物高温裂解的热引发键。综合分析，基团–NO2、–N3和–N=N–有助于提高四嗪衍生物的生成焓和爆轰性能，B2(3,6-二硝基-1,2,4,5-四嗪)和B7(3,6-二偶氮基-二硝基-1,2,4,5-四嗪)从能量、爆轰性能上可以作为高能量密度材料候选物。 |
| 英文摘要: |
| The geometrical structures, natural bond orbital (NBO) and enthalpies of formation(EOFs) of twenty-three 1,2,4,5-tetrazine derivatives were calculated by using DFT-wB97/6-31 G** method. Based on the EOFs, the detonation properties (detonation velocity and detonation pressure) of the derivatives were estimated from Kamlet-Jacobs equation, then the detonation velocities of these compounds are obtained which are between 6.69 and 9.37 km.s-1. The thermodynamic properties of some representative compounds at different temperatures from 200K to 800K were obtained by statistic thermodynamics. The values of Cp、Sm and Hm gradually increase with the temperature. The C–R(substituents) bond and N–R bond may be the trigger bond of 1,2,4,5-tetrazine derivatives according to the theory of the minimum bond order. From the above results, it is found that –NO2, –N3 and –N=N– play a more important role than other groups in increasing the EOFs and the detonation properties of the derivatives. The detonation performances of 1,2,4,5-tetrazine derivatives show that B2(3,6-dinitro-1,2,4,5-tetrazine) and B7(3,6-diazo-dinitro-1,2,4,5-tetrazine) may be considered as potential candidates for energetic materials. |
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