Using HOESY NMR Spectroscopy to Characterize Prenucleation Aggregates,Crystal Growth & Design

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Using HOESY NMR Spectroscopy to Characterize Prenucleation Aggregates
Crystal Growth & Design ( IF 3.2 ) Pub Date : 2021-09-27 , DOI: 10.1021/acs.cgd.1c00625
Raitis Bobrovs ₁ , Andrievs Auseklis Auzins ₁ , Laura Drunka ₁ , Rimants Metlans ₁ , Ruslans Muhamadejevs ₁ , Kristaps Jaudzems _{1,

2}

Affiliation

Prenucleation aggregates are important species in the crystallization pathway. Here, we combine heteronuclear Overhauser effect spectroscopy (HOESY) and molecular dynamics calculations to study solute molecule association in a model system─benzoic acid/pentafluorobenzoic acid. Our findings indicate that HOEs arise from diffusion-limited prenucleation aggregates and that association is solvent dependent.

中文翻译：

使用 HOESY NMR 光谱表征成核前聚集体

成核前聚集体是结晶途径中的重要物质。在这里，我们结合异核 Overhauser 效应光谱 (HOESY) 和分子动力学计算来研究模型系统中的溶质分子缔合——苯甲酸/五氟苯甲酸。我们的研究结果表明，HOE 是由扩散受限的成核前聚集体产生的，并且这种结合依赖于溶剂。

更新日期：2021-11-03

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