Unveiling the self-association and desolvation in crystal nucleation
| Autor: | Na Wang, Yuyuan Dong, Xin Li, Hongxun Hao, Yongli Wang, Shuyi Zong, Ting Wang, Xin Huang, Danning Li |
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| Rok vydání: | 2021 |
| Předmět: |
Materials science
Supramolecular chemistry Nucleation molecular crystals 02 engineering and technology 010402 general chemistry Crystal engineering 01 natural sciences Biochemistry nucleation kinetics law.invention law Molecule General Materials Science Physics::Chemical Physics Crystallization Spectroscopy density functional theory Physics::Biological Physics Quantitative Biology::Biomolecules Supersaturation Crystallography supramolecular structure General Chemistry hydrogen bonding 021001 nanoscience & nanotechnology Condensed Matter Physics Research Papers 0104 chemical sciences Condensed Matter::Soft Condensed Matter QD901-999 crystal engineering Chemical physics desolvation Density functional theory 0210 nano-technology self-association |
| Zdroj: | IUCrJ IUCrJ, Vol 8, Iss 3, Pp 468-479 (2021) |
| ISSN: | 2052-2525 |
| DOI: | 10.1107/s2052252521003882 |
| Popis: | The importance of self-association and desolvation in the process of crystal nucleation is emphasized; the rearrangement of supramolecular structures also has a non-negligible effect on the nucleation kinetics. 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. |
| Databáze: | OpenAIRE |
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