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含能材料  2006 

四乙酰基六氮杂异伍兹烷分子结构的理论研究

Keywords: 物理化学,四乙酰基六氮杂异伍兹烷(TAIW),密度泛函(B3LYP),结构分析,振动频率

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Abstract:

采用Gaussian98软件包,在B3LYP/6-31G水平下,对四乙酰基六氮杂异伍兹烷(TAIW)结构进行了优化和频率计算,从理论上对TAIW的结构(键长、键角、二面角、电荷)进行了分析,由此判断,六元环上的仲胺活性较高,溶剂化效应对TAIW稳定存在的影响很大。对比了TAIW的IR振动频率、强度计算值与实验值,振动频率相对误差小于4%。

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