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首页> 外文期刊>Crystal growth & design >Realizing Predicted Crystal Structures at Extreme Conditions:The Low-Temperature and High-Pressure Crystal Structures of 2-Chlorophenol and 4-Fluorophenol
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Realizing Predicted Crystal Structures at Extreme Conditions:The Low-Temperature and High-Pressure Crystal Structures of 2-Chlorophenol and 4-Fluorophenol

机译：在极端条件下实现预测的晶体结构：2-氯苯酚和4-氟苯酚的低温和高压晶体结构

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摘要

A crystal of 2-chlorophenol was grown from the liquid at ambient pressure by laser-assisted zone refinement;4-fluorophenol was crystallized from ethanol.Different polymorphs were obtained at high pressure by compression of the liquids in a Merrill-Bassett diamond-anvil cell(crystallization pressures 0.12 and 0.28 GPa,respectively).The structures of all phases are characterized by OH…OH hydrogen-bond formation.In the ambient-pressure polymorph of 2-chlorophenol,a hydrogen-bonded chain is formed about a 3_2 screw-axis;the ambient-pressure phase of 4-fluorophenol contains hexameric rings located on 3 sites.In crystallizing in high-symmetry space groups,these two compounds conform to typical behavior for bulky monoalcohols.By contrast,at high-pressure both compounds form zigzag chains disposed about 2_1 screw-axes,behavior more characteristic of small monoalcohols.The halophenol moiety thus behaves as a bulky group at ambient pressure but a small group at high pressure.We show that Crystal Structure Prediction methodologies reproduce all four phases,even though the potentials used were developed using ambient-pressure data.This is especially encouraging as the ambient-pressure phase of 2-chlorophenol contains three molecules in the asymmetric unit,while the high-pressure phase of 4-fluorophenol is disordered.
机译：在常压下通过激光辅助区域精制从液体中生长出2-氯苯酚晶体;从乙醇中结晶出4-氟苯酚;在高压下通过在Merrill-Bassett金刚石-砧室中压缩液体获得了不同的多晶型物（结晶压力分别为0.12和0.28 GPa）。所有相的结构均以OH…OH氢键形成为特征。在2氯苯酚的常压多晶型物中，约3_2螺杆形成氢键链。轴; 4-氟苯酚的常压相包含位于3个位置的六聚环。在高对称空间基团的结晶中，这两种化合物符合大体积一元醇的典型行为。相反，在高压下，这两种化合物均形成锯齿形链排列在大约2_1个螺旋轴上，表现出更小的一元醇的特征。因此，卤酚部分在环境压力下表现为大基团，而在高压下表现为小基团。我们证明了晶体结构预测方法重现了所有四个阶段，即使使用的势是通过环境压力数据开发的。这尤其令人鼓舞，因为2-氯苯酚的环境压力相在不对称单元中包含三个分子，而高压相4-氟苯酚无序。

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