The molecular structure properties of Dimetridazole (DMZ) were investigated both in the solid and liquid phases. Molecular electrostatic potential surface and Hirshfeld surface analysis were respectively used to investigate the overall charge distribution and the intermolecular interaction of DMZ. In addition, the solubility of DMZ in twelve mono organic solvents, including methanol, ethanol, 1-propanol, 2-propanol, 2-butanol, 1-pentanol, acetone, 2-butanone, cyclohexanone, ethyl acetate, propyl acetate and isopropyl acetate, was investigated using the gravimetric method at temperature ranging from 283.15 K to 323.15 K under atmospheric pressure. The solubility of DMZ in all solvents were monotonously rising with increasing temperature as expected. Furthermore, the Apelblat equation, λh equation, van't Hoff equation and NRTL model were selected to check and correlate the experimental solubility data, respectively, in which the Apelblat equation showed the best fitting performance. Besides, the solvent properties including polarity, hydrogen bond and solubility parameter (cohesive energy density) were performed to analyze the solid-liquid equilibrium behavior of DMZ. Meanwhile, the standard thermodynamic properties of mixing (Δ_mixG, Δ_mixH and Δ_mixS) were calculated, and the results indicated that the mixing process of DMZ in different solvents is spontaneous, endothermic and entropy-driving. To further confirm this conclusion, the molecular simulations involving solvation free energy and radial distribution function analysis were employed to successfully analyze the interactions between solute-solvent and solvent-solvent.

在固相和液相中都研究了双金属咪唑（DMZ）的分子结构性质。分别使用分子静电势表面和Hirshfeld表面分析来研究DMZ的总体电荷分布和分子间相互作用。另外，DMZ在十二种一元有机溶剂中的溶解度，包括甲醇，乙醇，1-丙醇，2-丙醇，2-丁醇，1-戊醇，丙酮，2-丁酮，环己酮，乙酸乙酯，乙酸丙酯和乙酸异丙酯使用重量分析法在大气压下于283.15 K至323.15 K的温度范围内进行了研究。DMZ在所有溶剂中的溶解度均随温度的升高而单调上升。此外，Apelblat方程λh选择方程，van't Hoff方程和NRTL模型分别检查和关联实验溶解度数据，其中Apelblat方程显示出最佳拟合性能。此外，还进行了包括极性，氢键和溶解度参数（内聚能密度）在内的溶剂性质的分析，以分析DMZ的固液平衡行为。同时，混合的标准热力学性质（Δ_混合ģ，Δ_混合ħ和Δ_混合小号结果表明，DMZ在不同溶剂中的混合过程是自发的，吸热的和熵驱动的。为了进一步证实这一结论，采用了包含溶剂化自由能和径向分布函数分析的分子模拟方法，成功地分析了溶质-溶剂和溶剂-溶剂之间的相互作用。