| NH_3和ClO_3对RDX初始热裂解的影响 |
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| 引用本文： | 徐文,翟高红,丁黎,姜富灵,索兵兵,文振翼.NH_3和ClO_3对RDX初始热裂解的影响[J].火炸药学报,2010,33(2):69-73. |
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| 作者姓名： | 徐文 翟高红 丁黎 姜富灵 索兵兵 文振翼 |
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| 作者单位： | 1. 合成与天然功能分子化学教育部重点实验室,陕西,西安,710069;西北大学化学与材料科学学院/陕西省物理无机化学重点实验室
2. 西安近代化学研究所,陕西,西安,710065 |
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| 基金项目： | 陕西省教育厅专项基金，国家自然科学基金科学部主任基金 |
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| 摘 要： | 用B3LYP/6-31G(d)方法,优化得到RDX及其与高氯酸铵(AP)裂解产物NH3、ClO3形成复合物的稳定构型,计算了RDX及各复合物的N-NO2键解离能.结果表明,复合物中RDX构型变化不是很大,但其CS对称性遭到破坏.RDX与NH3、ClO3结合后其N-NO2键解离能与RDX相比变化不大, NH3、ClO3的存在不影响RDX硝基裂解A位优先于E位的顺序.但一旦复合物裂解,生成的NO2极易与NH3发生反应,放出大量热,从而可引发RDX的后续裂解反应.
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| 关 键 词： | 物理化学 热裂解 解离能 密度泛函理论 |
Effects of NH3 and ClO3 on the Initial Pyrolysis of 1,3,5-Trinitro-1,3,5-triazine |
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| XU Wen,ZHAI Gao-hong,DING Li,JIANG Fu-ling,SUO Bing-bing,WEN Zhen-yi.Effects of NH3 and ClO3 on the Initial Pyrolysis of 1,3,5-Trinitro-1,3,5-triazine[J].Chinese Journal of Explosives & Propellants,2010,33(2):69-73. |
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| Authors: | XU Wen ZHAI Gao-hong DING Li JIANG Fu-ling SUO Bing-bing WEN Zhen-yi |
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| Abstract: | The structures of 1,3,5-trinitro-1,3,5-triazine (RDX) and its complexes with the pyrolysis products (NH3,ClO3) of ammonium perchlorate (AP) were optimized by the B3LYP/6-31g(d) method,and the bond dissociation energies of N-NO2 for RDX and its complexes were calculated.The results show that the geometrical configurations of the RDX in the complexes are similar to the RDX structure,but the original CS symmetry of RDX is destroyed.The axial nitryls of RDX in the complexes with NH3,ClO3 are prior to the equato... |
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| Keywords: | RDX AP |
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