斯蒂芬酸/1,4-二氧六环溶剂化物晶体结构的表征与计算

为探索共晶炸药形成机理，采用蒸发溶剂法制备了斯蒂芬酸/1，4-二氧六环溶剂化物。用单晶X射线衍射对其结构进行了表征。结构分析表明1，4-二氧六环上的氧和相邻的两个斯蒂芬酸分子中的羟基各自形成—OH…O强氢键，1，4-二氧六环上的氢和斯蒂芬酸上硝基中的氧形成CH…O—NO弱相互作用，这些作用是形成该溶剂化物的主要驱动力。分别计算了斯蒂芬酸和斯蒂芬酸/1，4-二氧六环溶剂化物晶体的Mulliken电荷和态密度。计算结果表明：形成溶剂化物后，斯蒂芬酸上的硝基电荷变多；p轨道对溶剂化物的形成起到重要的作用；斯蒂芬酸中的氢和1，4-二氧六环中的氧存在杂化。

The Crystal Structure and Theoretical Study of Styphnic/1,4-dioxane Solvate

In order to explore the mechanism of co-crystal explosive formation, styphnic/1,4-dioxane solvate was prepared by solvent evaporation method. This solvate structure was characterized by single crystal X-ray diffraction. Structural analysis shows that O in 1,4-dioxane forms —OH…O strong hydrogen bond with OH in styphnic. Moreover, H in 1,4-dioxane forms CH…O—NO weak intermolecular interaction with nitro group in styphnic. These two kinds of interactions are the main driving force for solvate composing. The Mulliken charge and density of state of both styphnic and styphnic/1,4-dioxane solvate are calculated. The result shows that the nitro group has more negative charge in the solvate than that in the pure styphnate. P orbital plays an important role in the buildup of the solvate and H in styphnate hybridizes with O in 1,4-dioxane.