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含能材料  2003 

多硝基吡啶的密度泛函理论研究

Keywords: 物理化学,多硝基吡啶,密度泛函理论,键级,热力学性质

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Abstract:

在B3LYP/6-31++G**理论水平上优化了一系列多硝基吡啶的几何构型,计算了它们的电子结构、分子摩尔体积和标准摩尔热力学性质。结果表明,在吡啶的2、6位引入硝基,环上C—N键变短,而在吡啶的3、4位引入硝基和2、6位引入氨基都对环上C—N键影响很小。氨基的引入可使与C—NH2相邻的C—NO2键级增大。在B3LYP/6-31++G**水平上,Mulliken集居数分析方法不适合于吡啶类化合物原子净电荷的计算,而自然集居数分析方法是比较适用的。3,5-二氨基-2,4,6-三硝基吡啶的理论计算密度达到了2.2g·cm-3,并且它的C—NO2键级略小于DATB,预示着其为高密度低感高能炸药。

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