摘要
采用Gaussian 98软件包,在B3LYP/6—31G水平下,对三乙酰基三甲酰基六氮杂异伍兹烷(TATFIW)的分子结构进行了全优化和频率计算,通过理论上对TATFIW的分子结构(键长、键角、二面角、电荷)的分析,知TATFIW存在分子内氢键,在硝硫混酸中硝解乙酰基易于离去,与实验吻合。文中给出了TATFIW的IR振动频率、强度计算值与实验值的对比,振动频率相对误差小于3.6%.
The molecular structure of triacetyltriformylhexaazaisowurtzitane （TATFIW） was optimized and its IR harmonic frequency was calculated by Gaussian 98 software package at the level of B3LYP/6-31G. It was found that molecular inner hydrogen bond exists in TATFIW, acetyl is easier off than formyl in the nitrolysis with nitric-sulfuric mixed acid, by analyzing bond length, bond angle, dihedral angle and charge of TATFIW theoretically. Above mentioned result agrees well with that of the experiment. The comparison of IR harmonic frequency and intensity between calculated and experimental values, the relative error of IR harmonic frequenceies which is less than 3.6 %, were given.
出处
《兵工学报》
EI
CAS
CSCD
北大核心
2007年第2期232-236,共5页
Acta Armamentarii
基金
中国兵器工业集团公司创新基金资助(40406020102)
