有机分子溶剂化物的形成和去溶剂化机理的研究：胆酸甲酯溶剂化物的结构研究,Crystal Growth & Design

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有机分子溶剂化物的形成和去溶剂化机理的研究：胆酸甲酯溶剂化物的结构研究
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2017-10-04 00:00:00 , DOI: 10.1021/acs.cgd.7b00657
Agris Be̅rziņš ₁ , Aija Trimdale ₁ , Artis Kons ₁ , Dace Zvaniņa ₁

Affiliation

使用晶体结构分析和相变研究，合理化了25种获得的胆酸甲酯溶剂化物的形成和去溶剂化机理。确定了容易形成的溶剂化物与在含有溶剂分子的结构中更有效地堆积的可能性有关。大部分获得的溶剂化物在六个同结构溶剂化物组之一中结晶，溶剂的选择基于提供特定分子间相互作用以及适当尺寸和形状的溶剂能力。在晶体结构中，观察到几种不同的胆甾醇构象异构体，因为显然可以通过使分子构象多样化甚至采用在能量上非常不利的构象来实现更有效的堆积。尽管如此，通常通过类固醇环系统控制填充，特别是利用氢键连接的羟基。对去溶剂化机理的研究表明，主要的去溶剂化产物是由与溶剂化物的结构相似性决定的，而该去溶剂化物的热力学稳定性没有直接可识别的作用。在不存在可接受的结构相似的去溶剂化物的情况下，去溶剂化产生无定形相。

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On the Formation and Desolvation Mechanism of Organic Molecule Solvates: A Structural Study of Methyl Cholate Solvates

Solvate formation and the desolvation mechanism of 25 obtained methyl cholate solvates were rationalized using crystal structure analysis and study of the phase transformations. The facile solvate formation was determined to be associated with the possibility for more efficient packing in structures containing solvent molecules. Most of the obtained solvates crystallized in one of the six isostructural solvate groups, with solvent selection based on the solvent capability to provide particular intermolecular interactions along with appropriate size and shape. In crystal structures several different methyl cholate conformers were observed, as apparently more efficient packing could be achieved by diversifying the molecule conformation and even adopting energetically quite unfavorable conformations. Nevertheless, the packing was generally controlled by the steroid ring system, particularly employing hydrogen bonding of the attached hydroxyl groups. Study of the desolvation mechanism showed that the primary desolvation product is determined by the structure similarity with the solvate, with thermodynamic stability of the desolvate having no directly identifiable effect. In the case of the absence of an acceptable structurally similar desolvate, desolvation produced an amorphous phase.

更新日期：2017-10-04

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