【摘要】 本文是用量子化学方法研究炸药及其相关物的电子结构的第Ⅰ报。使用国产DJS-6电子计算机,对苯胺类硝基衍生物进行SHMO计算,建立它们的分子图;对典型耐热和难以撞击起爆的炸药分子TATB(1,3,5-三胺基-2,4,6-三硝基苯),实现了全价电子的SCF-CNDO/2计算。这些分子图和CNDO/2数据,彼此良好相符;与近年来国外某些报导,也完全一致;能够解释经典有机的许多经验规律;对深入理解和研究这些物质的性质(例如TATB的热稳定性等)以及指导有机合成均有所助益。更多还原

【Abstract】 This paper is the first one about research of the electronic structure ofexplosives and related substances by means of quantum chemistry. Using DJS-6electronic computer made in China, the electronic structure of the amino-benzene nitroderivatives has been computed in terms of the SHMO method,and their molecular diagrams have been constructed. The all valenceelectron SCF-CNDO/2 calculation has been completed for explosive TATB(1, 3, 5-triamino-2, 4, 6-trinitrobenzene) which has special thermal stabilityand resistance to initiation by shock. The data obtained by the CNDO/2method and the molecular diagrams agree well with each other and areexcellently consistent with some recent reports abroad. This research isuseful to explanation of the classical organic experimental rules, to deeperunderstanding of the properties of these explosive compounds (for example,excellent thermal stability of TATB) and to giving instruction to doingorganic syntheses.更多还原