四乙酰基六氮杂异伍兹烷分子结构的理论研究
Hanneng Cailiao/Chinese Journal of Energetic Materials（2006）
Abstract
采用Gaussian 98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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Key words
Density function (B3LYP),Harmonic frequency,Physical chemistry,Structure analysis,Tetraacetylhexaazaisowurtzitane (TAIW)
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