| 二叠氮季戊二醇二硝酸酯的构象和IR谱的密度泛函理论研究 |
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| 引用本文： | 王遵尧,肖鹤鸣,贡雪东. 二叠氮季戊二醇二硝酸酯的构象和IR谱的密度泛函理论研究[J]. 含能材料, 2000, 8(2): 63-66 |
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| 作者姓名： | 王遵尧 肖鹤鸣 贡雪东 |
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| 作者单位： | 1. 盐城工学院化工系,江苏,盐城,224003
2. 南京理工大学化学系,江苏,南京,210094 |
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| 摘 要： | 用ＤＦＴ－Ｂ３ＬＹＰ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，电子结构和红外光谱，发现其中以一个硝基取反式，另一个硝基和二个叠氮基取顺式时最稳定。在红外光谱中，硝基和叠氮基的理论计算吸收 频率与实验数值具有良好的一致性。
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| 关 键 词： | 二叠氮季戊二醇二硝酸酯 红外光谱 密度泛函论 |
| 收稿时间： | 2000-01-24 |
| 修稿时间： | : |
A Study on the Conformations and IR Spectra of Pentaerythritol Diazido Dinitrate by Density Functional Theory |
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| WANG Zun-yao,XIAO He-ming and GONG Xue-dong. A Study on the Conformations and IR Spectra of Pentaerythritol Diazido Dinitrate by Density Functional Theory[J]. Chinese Journal of Energetic Materials, 2000, 8(2): 63-66 |
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| Authors: | WANG Zun-yao XIAO He-ming GONG Xue-dong |
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| Affiliation: | Department of Chemical Engineering,Yancheng Institute of Technology, Yancheng 224003, China;;Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China;Department of Chemistry, Nanjing University of Science and Technology, Nanjing 210094, China |
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| Abstract: | The molecular geometries,electronic structures and IR spectra at the four conformations of pentaerythritol diazido dinitrate have been calculated by means of DFT B3LYP method. Among the four conformations,the one with structure of one -NO 2 group at cis position and other -NO 2 group and two -N 3 groups at trans position is the most stable.The calculated absorbed frequencies of -NO 2 groups and -N 3 groups in IR spectra are good consonant with the corresponding experimental. |
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| Keywords: | pentaerythritol diazido dinitrate (PDADN) DFT method molecular geometry IR spectrum |
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