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Characterization of the dense liquid precursor in homogeneous crystal nucleation using solution state nuclear magnetic resonance spectroscopy

机译：溶液态核磁共振波谱法表征均相晶体形核中致密液体前驱体

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摘要

Crystallization is very complicated, and therefore the control of crystal nucleation has been basically performed by trial and error, so far. This paper provides a novel, basic idea to cope with this problem theoretically on the basis of the experimental data on crystal nucleation. Here, detailed analysis of the homogeneous crystal nucleation of a novel acaricide, amidoflumet, using solution state nuclear magnetic resonance spectroscopy is reported. The dominant interaction between solute molecules was identified by the complexation-induced changes in chemical shift, corrected by the external double reference method. Also, the concentration dependence of the structure of the dense liquid precursor was well characterized by the apparent averaged structure of the solute cluster. Besides the importance of the supersaturation ratio as a relevant parameter to both the energy difference and the transition probability between the solution state and the solid state, the significance of the absolute solution concentration, which is revealed to be highly relevant to the formation of clusters as a preparatory step in the crystal nucleation, is also pointed out.
机译：结晶非常复杂，因此到目前为止，晶核的控制基本上是通过反复试验来进行的。本文基于晶体成核的实验数据，从理论上为解决这一问题提供了一种新颖的基本思路。在这里，报告了使用溶液状态核磁共振波谱对新型杀螨剂酰胺氟的均相晶体成核的详细分析。溶质分子之间的主要相互作用是由络合诱导的化学位移变化识别的，并通过外部双重参照法进行了校正。而且，致密液体前体的结构的浓度依赖性通过溶质簇的表观平均结构很好地表征。除了过饱和度作为能量差以及固溶态和固溶态之间跃迁概率的相关参数的重要性外，绝对固溶体浓度的重要性与聚团的形成密切相关，因为还指出了晶体成核的准备步骤。

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