二叠氮季戊二醇二硝酸酯的AM1分子轨道研究

AM1-MO STUDY ON THE CONFORMATIONS OF PENTAERYTHRITOL DIAZIDO DINITRATE

用ＡＭ１方法计算了二叠氮季戊二醇二硝酸酯（ＰＤＡＤＮ）处于四种构象下的分子几何构型和电子结构，其中以一个硝酸酯基取反式，另一个硝酸酯基和两个叠氮基取顺式时最稳定：同时发现两个硝酸酯基和叠氮基都取反式时，分子的核核排斥能较小，偶极矩也较小。

The molecular geometries and electronic structures of the four conformations of PDADN arc fully optimized by using the semi-empirical AM1-MO method.Among the four conformations, the structure with one-ONO_2 group at trans-conformation and another-ONO_2 and two-N_3 groups at cis-conformations is the most stable.When all four groups,two-ONO_2 and two-N_3,are at trans-conformations,the nuclei repulsion energy is lower and the dipole moment is smaller than those in other confor mations.