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首页> 外文期刊>Crystal growth & design >Nucleation of Conformational Polymorphs: A Computational Study of Tolfenamic Acid by Explicit Solvation
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Nucleation of Conformational Polymorphs: A Computational Study of Tolfenamic Acid by Explicit Solvation

机译：构象多晶型的成核：甲苯磺酸通过显式溶剂化的计算研究

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The nucleation mechanism of polymorph formation remains poorly understood. For conformational polymorphism, the nature and strength of molecular interactions influence the conformation of a molecule, and such interplay between conformation and intermolecular interaction likely plays out through the self-assembling process of nucleation governing the outcome of resultant crystal structures. This study investigates molecular interactions and structural properties of a conformationally flexible molecule, tolfenamic acid, in explicit solvent by means of molecular dynamics and combined quantum mechanics and molecular mechanics methods. The results point out that tolfenamic acid prefers to take a relatively flat conformation, stabilized by intermolecular interactions between the solute and solvent molecules. Tolfenamic acid molecules can also adopt a more twisted conformation in a homodimeric state which exhibits lower solvation energy but greater stability. The computational work unravels the important influence by intermolecular interactions--between the solute and solvent or between the solute and solute--on stabilizing the conformation of solute molecules and, thus, highlights the underlying cooperation between a molecule’s conformation and its intermolecular interaction leading to the nucleation of distinct polymorphic structures.
机译：多晶型物形成的成核机理仍然知之甚少。对于构象多态性，分子相互作用的性质和强度影响分子的构象，并且构象和分子间相互作用之间的这种相互作用很可能通过成核的自组装过程控制着最终的晶体结构的结果。本研究通过分子动力学以及量子力学和分子力学方法研究了显式溶剂中构象柔性分子甲苯磺酸的分子相互作用和结构性质。结果指出，甲苯戊酸更倾向于采取相对平坦的构象，并通过溶质和溶剂分子之间的分子间相互作用来稳定。甲苯酚酸分子还可以在同二聚体状态下采用更扭曲的构象，其表现出较低的溶剂化能但具有更高的稳定性。计算工作揭示了溶质与溶剂之间或溶质与溶质之间的分子间相互作用对稳定溶质分子构象的重要影响，因此，强调了分子构象与其分子间相互作用导致的潜在合作。不同多态结构的成核。

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