Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals.,Acta Crystallographica Section B

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Interplay between packing, dimer interaction energy and morphology in a series of tricyclic imide crystals.
Acta Crystallographica Section B ( IF 1.3 ) Pub Date : 2020-03-16 , DOI: 10.1107/s2052520620001304
Maura Malinska ₁ , Aleksandra Kieliszek ₁ , Anna E Kozioł ₂ , Barbara Mirosław ₂ , Krzysztof Woźniak ₁

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Crystal morphology is a very important feature in many industrial applications. Tricyclic imides, derivatives of 10‐oxa‐4‐azatricyclo[5.2.1.0^2,6]dec‐8‐ene‐3,5‐dione with differing small hydrophobic groups (Me, Et), were studied and grouped based on Etter's rule. Using experimental X‐ray studies, dimer energy calculations, framework analysis and periodic DFT‐D calculations, it is shown that knowledge of the hydrogen‐bond pattern can be used to determine the final crystal shape. Molecules forming a ring hydrogen‐bond motif crystallize as plate crystals with the {100} facet as the slowest growing, whereas those molecules forming an infinite hydrogen‐bond motif in the crystal structure crystallize as needles with the {101} facet having the largest surface area.

中文翻译：

一系列三环酰亚胺晶体的堆积，二聚体相互作用能和形态之间的相互作用。

晶体形态是许多工业应用中非常重要的特征。研究三环酰亚胺，即10-氧杂-4-氮杂三环[5.2.1.0 ^2,6 ] dec-8-烯-3,5-二酮具有不同的小疏水基团（Me，Et）的衍生物，并根据Etter规则进行分组。使用实验X射线研究，二聚体能量计算，框架分析和定期DFT-D计算，结果表明，氢键模式的知识可用于确定最终的晶体形状。形成环氢键基序的分子结晶为板状晶体，其中{100}面的生长速度最慢，而在晶体结构中形成无限氢键基序的分子结晶为针状，而{10 1 }面的晶面最大。表面积。

更新日期：2020-03-16

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