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在DFT-B3LYP/6-31G*水平下,求得3,6-二硝基胍基-1,2,4,5-四嗪(DNGTz)二聚体势能面上9种优化几何构型和电子结构。用基组叠加误差(BSSE)和零点能(ZPE)校正,计算了分子间相互作用能,二聚体分子间最大相互作用能为-62.24kJ/mol。由自然键轨道(NBO)分析揭示了分子间相互作用的本质。对优化构型进行振动分析,并基于统计热力学求得温度200.0~800.0K从单体形成二聚体的热力学性质变化。结果表明,二聚主要由强氢键所贡献,而结合能不仅取决于氢键。二聚体Ⅰ、Ⅲ、Ⅳ、Ⅴ和Ⅶ的二聚过程在200.0K均能自发进行,表明二聚体Ⅰ、Ⅲ、Ⅳ、Ⅴ和Ⅶ在室温可以稳定存在。
Under the DFT-B3LYP / 6-31G * level, 9 optimized geometrical configurations of the 3,6-dinitroguanidino-1,2,4,5-tetrazine (DNGTz) Electronic structure. The interaction energies between molecules were calculated using BSSE and ZPE. The maximum interaction energy between two dimers was -62.24kJ / mol. Analysis by Nature Orbital (NBO) reveals the nature of the intermolecular interactions. Vibration analysis of the optimized configuration was carried out. Based on the statistical thermodynamics, the thermodynamic properties of the dimer formed from the monomer at temperatures of 200.0-800.0K were obtained. The results show that dimerization is mainly contributed by strong hydrogen bonds, and the binding energy depends not only on hydrogen bonds. Dimerization of dimers I, III, IV, V and VII spontaneously proceeded at 200.0K, indicating that dimers I, III, IV, V and VII were stable at room temperature.