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首页> 外文期刊>Crystal growth & design >Experimental X?ray Diffraction Study of Stacking Interaction in Crystals of Two Furazan[3,4?b]pyrazines
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Experimental X?ray Diffraction Study of Stacking Interaction in Crystals of Two Furazan[3,4?b]pyrazines

机译：两种呋喃山[3,4？b]吡嗪晶体堆积相互作用的X射线衍射实验研究

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摘要

The molecular and crystal structures of two energetic fused furazans, 4H,8H-bis-furazano[3,4-b:3′,4′-e]-pyrazine (1) and 4H,9H-bisfurazano[3,4-b:3′,4-g]-pyrazino-[2,3-e]pyrazine (2), have been studied by single crystal X-ray diffraction analysis. These materials were found to have rather high crystal densities for organic compounds (2.032 and 1.882 g·cm~(?3)). Very short interplanar distances between overlapping molecules in crystals (less than 3.15 ?) suggest the presence of stacking interaction between planar rings. High-resolution lowtemperature X-ray diffraction data for both compounds were used to analyze the electron density distribution in the area of stacking interaction and hydrogen bonds, as interpreted through the framework of Bader’s AIM theory. A weak accumulation of the electron density, and (3, ?1) bond critical points were found in the area of this interaction between overlapping molecules in the crystal. It was established that the energy of the stacking interactions in 1 and 2 are 3.9 and 3.2 kcal/mol, which is in good agreement with previous experimental and theoretical works. On the basis of our results and literature data we analyzed the correlation between the interatomic distance and the electron density in critical point (3, ?1). This analysis revealed that the stacking interaction is a partial case of other specific interactions.
机译：两种高能熔融呋喃聚糖的分子和晶体结构，即4H，8H-bis-furazano [3,4-b：3'，4'-e]-吡嗪（1）和4H，9H-bisfurazano [3,4-b通过单晶X射线衍射分析研究了：3'，4-g]-吡嗪并[2,3-e]吡嗪（2）。发现这些材料对于有机化合物具有相当高的晶体密度（2.032和1.882g·cm〜（？3））。晶体中重叠分子之间的极短晶面距离（小于3.15？）表明平面环之间存在堆积相互作用。两种化合物的高分辨率低温X射线衍射数据均用于分析堆叠相互作用和氢键区域的电子密度分布，这是通过Bader的AIM理论框架进行解释的。在晶体中重叠分子之间的这种相互作用的区域中，发现了电子密度的弱累积和（3，？1）键的临界点。已经确定，在1和2中的堆积相互作用的能量分别为3.9和3.2kcal / mol，这与先前的实验和理论工作非常吻合。根据我们的结果和文献数据，我们分析了原子间距离与临界点电子密度（3，？1）之间的相关性。该分析表明，堆叠交互是其他特定交互的部分情况。

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