摘要
采用Gaussian98软件包,在B3LYP/631G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%。
By means of Gaussian 98 packages software at the level of B3LYP/6-31G,the structure of tetraacetylhexaazaisowurtzitane （TAIW） was optimized and calculated. The theoretical analysis of the structure of TAIW,such as bond length,bond angle,dihedral angle and charge was performed. Judging from the analysis, the amine in the hexa-ring is active. And the solvent-effect on TAIW＇s stabilization is large. Moreover, the calculated and the experimental IR harmonic frequenceies, intensities of TAIW are listed, and the relative-error of harmonic frequenceies is less than 4%.
出处
《含能材料》
EI
CAS
CSCD
2006年第1期32-34,共3页
Chinese Journal of Energetic Materials
基金
中国兵器工业集团公司第三事业部创新基金(40406020102)
