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在DFT-B3LYP/6-31G(d)水平下,求得3,6-二氨基-1,2,4,5-四嗪二聚体势能面上3种优化几何构型和电子结构。经基组叠加误差(BSSE)和零点能(ZPE)校正,求得分子间最大相互作用能为-38.88kJ/mol。电荷分布与转移分析表明,二子体系间的电荷转移很少,但接触点上氮原子和氢原子电荷变化比较大。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200.0~800.0 K温度范围从单体形成二聚体的热力学性质变化,发现二聚主要由强氢键所贡献,二聚过程在较低温度或常温下能自发进行。
Under DFT-B3LYP / 6-31G (d) level, three optimized geometries and electronic structures on the potential energy surface of 3,6-diamino-1,2,4,5-tetrazine dimer were obtained. The maximum intermolecular interaction energy (-38.88kJ / mol) was calculated by BSSE and ZPE. The charge distribution and transfer analysis show that the charge transfer between two sub-systems is very little, but the charge of nitrogen atom and hydrogen atom at the contact point vary greatly. Analysis by Nature Orbital (NBO) reveals the nature of the intermolecular interactions. Based on statistical thermodynamics, the thermodynamic properties of the dimer from 200.0 to 800.0 K were obtained. It was found that the dimerization was mainly contributed by the strong hydrogen bond. The dimerization process at lower temperature Or spontaneously at room temperature.