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Hirshfeld Surface Analysis of Stable and Metastable Polymorphs of Vanillin
Crystal Research and Technology ( IF 1.5 ) Pub Date : 2020-09-06 , DOI: 10.1002/crat.202000083
Supriya Sundareswaran, Srinivasan Karuppannan

The intermolecular interactions and the properties of voids present in the stable Form‐I and metastable Form‐II polymorphs of vanillin, a significant pharmaceutical and food material, are investigated through Hirshfeld surface analysis. Form‐I and Form‐II polymorphs of vanillin are separately grown through a template‐induced heterogeneous nucleation process from aqueous solution in the absence and presence of nickel foam as template and their structural parameters are obtained through single crystal X‐ray diffraction (SCXRD) analysis. With this SCXRD data as input, the intermolecular interactions within the grown polymorphs are analyzed by Hirshfeld surface analysis with detailed finger print plot and the area, volume, and percentage of voids present inside the polymorphic structures are identified through the isosurface of the spherical promolecular electron density. The 2D finger print analysis of each of the polymorphs reveals that besides the (H─H) interaction, the (O─H) interaction contributes more to the generation of polymorphs. Furthermore the percentage of volume occupied by the voids in the Form‐I and Form‐II are found to be 11.55% and 19.92%, respectively.

中文翻译:

香兰素稳定和亚稳多晶型物的Hirshfeld表面分析

通过Hirshfeld表面分析研究了香兰素(一种重要的药物和食品原料)的稳定的I型和亚稳态II型多晶型物的分子间相互作用和空隙性质。香兰素的I型和II型多晶型物是通过模板诱导的异相成核过程分别从水溶液中生长的,其中不存在和存在泡沫镍作为模板,其结构参数是通过单晶X射线衍射(SCXRD)获得的分析。使用此SCXRD数据作为输入,通过Hirshfeld表面分析,通过详细的指纹图谱以及面积,体积,通过球形分子电子密度的等值面确定存在于多晶型结构内部的空隙的百分比。每个多晶型物的2D指纹分析表明,除了(H-H)相互作用外,(O-H)相互作用对多晶型物的产生贡献更大。此外,I型和II型中的空隙所占的体积百分比分别为11.55%和19.92%。
更新日期:2020-11-12
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