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运用MINDO/3、MNDO和AM1三种半经验分子轨道(MO)方法,通过SCF计算,首次系统地获得了32个硝酸酯化合物分子的全优化几何构型。三种方法的计算结果与已报道的四个化合物(硝酸甲酯、吉纳、硝化甘油和太安)的实验结果相比,AM1法较好。所有硝酸酯的酯基(-ONO_2)具有近似不变的几何参数。直链烷基硝酸酯的键长和键角极为相近,全部重原子均共平面。二元直链和四元硝酸酯具有对称的分子构型。
Using the three semi-empirical molecular orbital (MO) methods of MINDO / 3, MNDO and AM1, the fully optimized geometric configurations of 32 nitrate compounds were obtained for the first time through SCF calculations. The results of the three methods are better than the experimental results of the four reported compounds (methyl nitrate, jenner, nitroglycerin and Tai’an). The ester groups (-ONO 2) of all nitrates have approximately constant geometric parameters. Straight chain alkyl nitrate bond length and bond angle are very similar, all heavy atoms are coplanar. Binary linear and quaternary nitrates have a symmetrical molecular configuration.