Unveiling the self-association and desolvation in crystal nucleation

IUCrJ

Yongli Wang¹  Na Wang¹  Yuyuan Dong¹  Ting Wang¹  Xin Li¹  Hongxun Hao¹  Danning Li¹  Xin Huang¹  Shuyi Zong¹ 

[1] National Engineering Research Center of Industrial Crystallization Technology, School of Chemical Engineering and Technology, Tianjin university, Tianjin 300072, People's Republic of China;

关键词: nucleation kinetics;    self-association;    desolvation;    supramolecular structure;    crystal engineering;    hydrogen bonding;    density functional theory;    molecular crystals;   

DOI  :  10.1107/S2052252521003882

来源: DOAJ

【 摘 要 】

As the first step in the crystallization process, nucleation has been studied by many researchers. In this work, phenacetin (PHEN) was selected as a model compound to investigate the relationship between the solvent and nucleation kinetics. Induction times at different supersaturation in six solvents were measured. FTIR and NMR spectroscopy were employed to explore the solvent–solute interactions and the self-association properties in solution. Density functional theory (DFT) was adopted to evaluate the strength of solute–solvent interactions and the molecular conformations in different solvents. Based on these spectroscopy data, molecular simulation and nucleation kinetic results, a comprehensive understanding of the relationship between molecular structure, crystal structure, solution chemistry and nucleation dynamics is discussed. Both the solute–solvent interaction strength and the supramolecular structure formed by the self-association of solute molecules affect the nucleation rate. The findings reported here shed new light on the molecular mechanism of nucleation in solution.

【 授权许可】

Unknown