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Unveiling the self-association and desolvation in crystal nucleation
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 solvent...
Autores principales: | , , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8086163/ https://www.ncbi.nlm.nih.gov/pubmed/33953933 http://dx.doi.org/10.1107/S2052252521003882 |
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author | Li, Danning Wang, Yongli Zong, Shuyi Wang, Na Li, Xin Dong, Yuyuan Wang, Ting Huang, Xin Hao, Hongxun |
author_facet | Li, Danning Wang, Yongli Zong, Shuyi Wang, Na Li, Xin Dong, Yuyuan Wang, Ting Huang, Xin Hao, Hongxun |
author_sort | Li, Danning |
collection | PubMed |
description | 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. |
format | Online Article Text |
id | pubmed-8086163 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-80861632021-05-04 Unveiling the self-association and desolvation in crystal nucleation Li, Danning Wang, Yongli Zong, Shuyi Wang, Na Li, Xin Dong, Yuyuan Wang, Ting Huang, Xin Hao, Hongxun IUCrJ Research Papers 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. International Union of Crystallography 2021-04-30 /pmc/articles/PMC8086163/ /pubmed/33953933 http://dx.doi.org/10.1107/S2052252521003882 Text en © Danning Li et al. 2021 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited. |
spellingShingle | Research Papers Li, Danning Wang, Yongli Zong, Shuyi Wang, Na Li, Xin Dong, Yuyuan Wang, Ting Huang, Xin Hao, Hongxun Unveiling the self-association and desolvation in crystal nucleation |
title | Unveiling the self-association and desolvation in crystal nucleation |
title_full | Unveiling the self-association and desolvation in crystal nucleation |
title_fullStr | Unveiling the self-association and desolvation in crystal nucleation |
title_full_unstemmed | Unveiling the self-association and desolvation in crystal nucleation |
title_short | Unveiling the self-association and desolvation in crystal nucleation |
title_sort | unveiling the self-association and desolvation in crystal nucleation |
topic | Research Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8086163/ https://www.ncbi.nlm.nih.gov/pubmed/33953933 http://dx.doi.org/10.1107/S2052252521003882 |
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