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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Density Functional Theory and Experimental Studies of the Molecular, Vibrational, and Crystal Structure of Bis-Oxadiazole-Bis-Methylene Dinitrate (BODN)
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Density Functional Theory and Experimental Studies of the Molecular, Vibrational, and Crystal Structure of Bis-Oxadiazole-Bis-Methylene Dinitrate (BODN)

机译：密度函数理论与实验研究对双 - 唑二甲基二硝酸二甲基二硝酸二甲基二硝酸盐（BODN）的分子，振动和晶体结构

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摘要

Density function theory (DFT) and experimental characterization of energetic materials play important roles in understanding molecular structure-property relations and validating models for their predictive capabilities. Here, we report our modeling and experimental results on the molecular, vibrational, and crystal structure of energetic bis-oxadiazole-bis-methylene dinitrate (BODN) obtained by molecular DFT (M-DFT) at the B3LYP- 6-31G** level, crystal DFT (C-DFT) using the Perdew-Burke-Ernzerhof functional optimized with norm-conserving pseudopotentials, X-ray diffractometry, infrared and Raman spectroscopy, and thermogravimetric analysis. Both models predict well the experimental bond lengths, bond angles, and torsion angles of BODN. The C-DFT lattice constant values are in excellent agreement with those determined experimentally, with unit cell length and angle values differing by less than 1.2 and 0.7%, respectively. BODN presents van der Waals O center dot center dot center dot H and O center dot center dot center dot C bifurcated intramolecular contacts and short N center dot center dot center dot H and O center dot center dot center dot O intermolecular contacts. Overall, the predicted vibrational energies of both models are in line with experiment. M-DFT thermodynamic calculations predict well the experimentally derived lattice energy (-131 kJ/mol) and the M-DFT electrostatic potential calculations reveal a low sensitivity to impact. In addition, C-DFT band gap calculations predict a value of 3.80 eV for BODN, resulting predominantly from the ring O and N atoms, suggesting it is insensitive to impact. These results are compared and contrasted with those obtained in this study or reported previously for 3,3-bis-isoxazole-5,5'-bis-methylene dinitrate (BIDN).
机译：优质材料的密度函数理论（DFT）和实验表征在理解分子结构 - 财产关系和验证模型中的预测能力的重要作用。在这里，我们报告了通过在B3LYP-6-31G **水平的分子DFT（M-DFT）获得的能量BIS-二唑-BIS-甲基二硝基二硝酸二甲基二硝酸二甲酸酯（BODN）的造型和实验结果。 ，使用具有规范伪能量，X射线衍射测定，红外和拉曼光谱和热重分析的钙伯克-Ernzerhof功能优化的Perdew-Burke-Ernzerhof功能。两种模型都预测孔的实​​验键长，键合角和孔的扭转角度。 C-DFT晶格恒定值与实验确定的那些具有优异的一致性，单位电池长度分别不同的角度值小于1.2和0.7％。 BODN礼物范德华ö中心点中心的点中心的点氢，氧中心点中心的点中心C点分叉的分子内接触和短n中央点中心的点中心的点氢，氧中心点中心的点中心的点直径：分子间接触。总的来说，两种模型的预测振动能量都与实验一致。 M-DFT热力学计算预测实验衍生的晶格能量（-131 kJ / mol）和M-DFT静电电位计算显示对撞击的低灵敏度。此外，C-DFT带隙计算计算预测BODN的3.80eV的值，主要来自环O和N原子，表明它对撞击不敏感。将这些结果进行比较，与本研究中获得的结果对比，或者以前报道3,3-双异恶唑-5,5'-双甲基二硝酸（BIDN）。

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