当前位置: X-MOL 学术J. Cryst. Growth › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Revealing the Role of Anisotropic Solvent Interaction in Crystal Habit Formation of Nifedipine
Journal of Crystal Growth ( IF 1.7 ) Pub Date : 2020-12-01 , DOI: 10.1016/j.jcrysgro.2020.125941
Wenlong Li , Peng Shi , Shichao Du , Lingyu Wang , Dandan Han , Lina Zhou , Weiwei Tang , Junbo Gong

Abstract The modification of the crystal habits by the solvent selection approach has been widely applied. However, the underlying regulation mechanism by solvents, specifically solute recognition and assembly process at crystal-solution interface is not yet well-understood. Herein, the effects of solvents on crystal habit and interface assembly of nifedipine (NFD) were investigated by growth experiments in five selected organic solvents of distinct hydrogen bond affinity properties. It was found that the crystal habits of NFD can be tuned by the hydrogen bond acceptor (HBA) ability of solvents, which elevates the aspect ratio of the crystals. The X-ray diffraction (XRD) and differential scanning calorimeter (DSC) further confirmed that no polymorphs were involved and related with the morphology changes. The face indexing calculated by single crystal XRD of experimental morphologies, Hirshfeld surface analysis, and the surface chemistry of the different crystal facets revealed a directionality of solvent interactions with crystal faces, induced by the solute-solvent hydrogen bonding interactions. Further, the strength of the solute-solvent interactions quantified by the adsorption energy calculations and the RDF analyses correlates well with the HBA ability of the solvents and the experimental morphology. In all, it was unveiled that the directionality of solute-solvent hydrogen bonding interactions interrupts anisotropically the recognition and assembly of solutes at the crystal-solution interface, resulting in the modification of the crystal morphology.

中文翻译:

揭示各向异性溶剂相互作用在硝苯地平晶体习性形成中的作用

摘要 通过溶剂选择方法改变晶体习性已得到广泛应用。然而,溶剂的潜在调节机制,特别是晶体-溶液界面处的溶质识别和组装过程尚不清楚。在这里,溶剂对硝苯地平 (NFD) 的晶体习性和界面组装的影响通过在五种具有不同氢键亲和性的选定有机溶剂中的生长实验进行了研究。发现NFD的晶体习性可以通过溶剂的氢键受体(HBA)能力来调节,从而提高晶体的纵横比。X 射线衍射 (XRD) 和差示扫描量热仪 (DSC) 进一步证实没有涉及多晶型物并且与形态变化有关。通过实验形态的单晶 XRD、Hirshfeld 表面分析和不同晶面的表面化学计算的面指数揭示了溶剂与晶面相互作用的方向性,这是由溶质 - 溶剂氢键相互作用引起的。此外,通过吸附能计算和 RDF 分析量化的溶质 - 溶剂相互作用的强度与溶剂的 HBA 能力和实验形态密切相关。总之,揭示了溶质 - 溶剂氢键相互作用的方向性各向异性地中断了晶体 - 溶液界面处溶质的识别和组装,导致晶体形态的改变。不同晶面的表面化学揭示了溶剂与晶面相互作用的方向性,这是由溶质 - 溶剂氢键相互作用引起的。此外,通过吸附能计算和 RDF 分析量化的溶质 - 溶剂相互作用的强度与溶剂的 HBA 能力和实验形态密切相关。总之,揭示了溶质 - 溶剂氢键相互作用的方向性各向异性地中断了晶体 - 溶液界面处溶质的识别和组装,导致晶体形态的改变。不同晶面的表面化学揭示了溶剂与晶面相互作用的方向性,这是由溶质 - 溶剂氢键相互作用引起的。此外,通过吸附能计算和 RDF 分析量化的溶质 - 溶剂相互作用的强度与溶剂的 HBA 能力和实验形态密切相关。总之,揭示了溶质 - 溶剂氢键相互作用的方向性各向异性地中断了晶体 - 溶液界面处溶质的识别和组装,导致晶体形态的改变。通过吸附能计算和 RDF 分析量化的溶质 - 溶剂相互作用的强度与溶剂的 HBA 能力和实验形态密切相关。总之,揭示了溶质 - 溶剂氢键相互作用的方向性各向异性地中断了晶体 - 溶液界面处溶质的识别和组装,导致晶体形态的改变。通过吸附能计算和 RDF 分析量化的溶质 - 溶剂相互作用的强度与溶剂的 HBA 能力和实验形态密切相关。总之,揭示了溶质 - 溶剂氢键相互作用的方向性各向异性地中断了晶体 - 溶液界面处溶质的识别和组装,导致晶体形态的改变。
更新日期:2020-12-01
down
wechat
bug