AM1-MO STUDY ON THE CONFORMATIONS OF PENTAERYTHRITOL DIAZIDO DINITRATE
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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-ONO2 group at trans-conformation and another-ONO2 and two-N3 groups at cis-conformations is the most stable.When all four groups,two-ONO2 and two-N3,are at trans-conformations,the nuclei repulsion energy is lower and the dipole moment is smaller than those in other conformations.
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王遵尧,贡雪东,肖鹤鸣.二叠氮季戊二醇二硝酸酯的AM1分子轨道研究[J].含能材料,1996,4(4):157-162. Wang Zun-yao, Gong Xue-dong, Xiao He-ming. AM1-MO STUDY ON THE CONFORMATIONS OF PENTAERYTHRITOL DIAZIDO DINITRATE[J]. Chinese Journal of Energetic Materials,1996,4(4):157-162.