<br>控制持久针状晶体生长的因素：主要一维二次键合、堆叠结构和范德华接触的重要性,Crystal Growth & Design

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控制持久针状晶体生长的因素：主要一维二次键合、堆叠结构和范德华接触的重要性
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2021-05-21 , DOI: 10.1021/acs.cgd.1c00217
Francesco Civati _{1,

2} , Ciaran O'Malley ₁ , Andrea Erxleben _{1,

2} , Patrick McArdle ₁

Affiliation

针状晶体会在工业环境中引起过滤和处理问题，并且已经研究了导致针状晶体形态的因素。已经检查了二氟尼柳的酰胺和甲酯、乙酯、异丙酯和叔丁酯的晶体生长，除了叔丁酯之外，都观察到了针状生长。它们的晶体结构表明叔丁酯是唯一不包含分子堆积的结构。已分离出具有块状习性的持久性针状形成苯磺酰胺的第二种多晶型物。结构分析已扩展到文献中已知的针形成系统。使用 PIXEL 程序分析了针状形成结构中的分子间相互作用，发现驱动针状晶体生长的特性包括相互作用能大于 -30 kJ/mol 的一维基序，相邻基序之间至少有 50% vdW 接触，以及一个单层的填充晶胞。晶体结构分为持久性和可控针状结构。后一类中的针生长可以通过选择溶剂来控制。这里显示的针生长驱动因素将有助于设计生产问题较少的晶体产品的工艺。

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Factors Controlling Persistent Needle Crystal Growth: The Importance of Dominant One-Dimensional Secondary Bonding, Stacked Structures, and van der Waals Contact

Needle crystals can cause filtering and handling problems in industrial settings, and the factors leading to a needle crystal morphology have been investigated. The crystal growth of the amide and methyl, ethyl, isopropyl, and t-butyl esters of diflunisal have been examined, and needle growth has been observed for all except the t-butyl ester. Their crystal structures show that the t-butyl ester is the only structure that does not contain molecular stacking. A second polymorph of a persistent needle forming phenylsulfonamide with a block like habit has been isolated. The structure analysis has been extended to known needle forming systems from the literature. The intermolecular interactions in needle forming structures have been analyzed using the PIXEL program, and the properties driving needle crystal growth were found to include a 1D motif with interaction energy greater than −30 kJ/mol, at least 50% vdW contact between the motif neighbors, and a filled unit cell which is a monolayer. Crystal structures are classified into persistent and controllable needle formers. Needle growth in the latter class can be controlled by choice of solvent. The factors shown here to be drivers of needle growth will help in the design of processes for the production of less problematic crystal products.

更新日期：2021-06-02

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