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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...

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Autores principales: Li, Danning, Wang, Yongli, Zong, Shuyi, Wang, Na, Li, Xin, Dong, Yuyuan, Wang, Ting, Huang, Xin, Hao, Hongxun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
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.
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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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