耐热炸药LLM-105的合成及量子化学研究

Study on the Synthesis and Quantum Chemistry of Heat Resistant Explosive LLM-105

以2,6-二氯吡嗪为起始原料，经甲氧基化、硝化、氨化、氧化等四步反应合成了2,6-二氨基-3,5-二硝基吡嗪-1-氧化物（LLM-105），总收率为60.2%，用红外、核磁、质谱以及元素分析等进行了结构表征。通过优化合成工艺条件，确定了最佳工艺条件。利用B3LYP方法，在6-31G（d,p）基组水平对LLM-105的结构进行了优化，获得了稳定的几何结构和温度与热力学性能的关系式，结果表明，LLM-105中吡嗪环上所有原子基本在同一个平面上，且热能、热容和熵在273～1000K均随温度的升高而增加。

A heat resistant explosive 2, 6-diamino-3, 5 dinitropyrazine-l-oxide （LLM 105 ） was synthesized by methoxylation, nitration, amination and oxidation using 2,6-dichloropyrazine as starting material with overall yield of 60.2%. The aim compound and its intermediates were characterized by the means of IR,^1H NMR , MS and elemen tal analysis. The structure of LLM-105 was optimized by a B3LYP method on 6-31G（d,p） basis set. The relation ship between steady geometric configuration and temperature with thermodynamic properties was obtained. Results show that all atoms of pyrazine ring are mainly copeamar,and the values of heat capacity and entropy are increased with increasing the temperature over the temperature range from 273 K to 1000 K.