Turner Thomas D, Dawson Neil, Edwards Martin, Pickering Jonathan H, Hammond Robert B, Docherty Robert, Roberts Kevin J
Centre for the Digital Design of Drug Products, School of Chemical and Process Engineering, University of Leeds, Woodhouse Lane, Leeds, LS2 9JT, U.K.
Pfizer R&D Ltd, Ramsgate Road, Sandwich, Kent CT13 9NJ, U.K.
Cryst Growth Des. 2022 May 4;22(5):3042-3059. doi: 10.1021/acs.cgd.1c01490. Epub 2022 Apr 11.
The solvent-mediated crystal morphologies of the α and β polymorphic forms of l-glutamic acid are presented. This work applies a digital mechanistically based workflow that encompasses calculation of the crystal lattice energy and its constituent intermolecular synthons, their interaction energies, and their key role in understanding and predicting crystal morphology as well as assessing the surface chemistry, topology, and solvent binding on crystal habit growth surfaces. Through a comparison between the contrasting morphologies of the conformational polymorphs of l-glutamic acid, this approach highlights how the interfacial chemistry of organic crystalline materials and their inherent anisotropic interactions with their solvation environments direct their crystal habit with potential impact on their further downstream processing behavior.
本文展示了L-谷氨酸α和β多晶型物的溶剂介导晶体形态。这项工作应用了一种基于数字机理的工作流程，该流程包括计算晶格能量及其组成的分子间合成子、它们的相互作用能，以及它们在理解和预测晶体形态、评估晶体习性生长表面的表面化学、拓扑结构和溶剂结合方面的关键作用。通过比较L-谷氨酸构象多晶型物的对比形态，该方法突出了有机晶体材料的界面化学及其与溶剂化环境固有的各向异性相互作用如何指导其晶体习性，并可能对其进一步的下游加工行为产生影响。
