The inner‐crystal quantum electronic pressure was estimated for unstrained C₆Cl₆, C₆Br₆, and C₆I₆ crystals and for those under external compression simulated from 1 to 20 GPa. The changes in its distribution were analyzed for the main structural elements in considered crystals: for triangles of the typical halogen bonds assembled in Hal₃‐synthons, where Hal = Cl, Br, I; for Hal…Hal stacking interactions, as well as for covalent bonds. Under simulated external compression, the quantum electronic pressure in the intermolecular space reduces as the electron density increases, indicating spatial areas of relatively less crystal resistance to external compression. The most compliant C₆Cl₆ crystal shows the largest changes of quantum electronic pressure in the centre of Cl₃‐synthon while the deformation of rigid I₃‐synthon under external compression depends only on the features of I…I halogen bonds.

中文翻译：

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在Cl3-，Br3-，I3-合成子中组装的具有卤素键的晶体在外部压缩下的量子电子压力变化。

对于未应变的C ₆ Cl ₆，C ₆ Br ₆和C ₆ I ₆晶体以及在1至20 GPa模拟的外部压缩下的晶体，估算了其内部晶体量子电子压力。分析了所分布晶体中主要结构元素的分布变化：Hal _3中组装的典型卤素键的三角形合成子，其中Hal = Cl，Br，I；Hal ... Hal堆叠相互作用以及共价键。在模拟的外部压缩下，分子间空间中的量子电子压力随着电子密度的增加而减小，这表明相对于外部压缩而言，晶体抵抗力相对较小的空间区域。最顺应的C ₆ Cl ₆晶体在Cl ₃合成子的中心显示出最大的量子电子压力变化，而刚性I ₃合成子在外部压缩下的变形仅取决于I…I卤素键的特征。