Use of additives to regulate solute aggregation and direct conformational polymorph nucleation of pimelic acid
Understanding the nucleation pathway and achieving regulation to produce the desired crystals are mutually beneficial. The authors previously proposed a nucleation pathway of conformational polymorphs in which solvation and solute self-assembly could affect the result of the conformational rearrange...
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International Union of Crystallography
2021-03-01
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doaj-74c3ea2feff043ff9db69de8d6b9ba462021-03-02T11:14:54ZengInternational Union of CrystallographyIUCrJ2052-25252021-03-018216116710.1107/S2052252521000063lq5033Use of additives to regulate solute aggregation and direct conformational polymorph nucleation of pimelic acidPeng Shi0Shijie Xu1Huaiyu Yang2Songgu Wu3Weiwei Tang4Jingkang Wang5Junbo Gong6School of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, People's Republic of ChinaTianjin Key Laboratory of Marine Resources and Chemistry, College of Chemical Engineering and Materials Science, Tianjin University of Science and Technology, Tianjin 300457, People's Republic of ChinaDepartment of Chemical Engineering, Loughborough University, Loughborough LE11 3TU, United KingdomSchool of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, People's Republic of ChinaSchool of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, People's Republic of ChinaSchool of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, People's Republic of ChinaSchool of Chemical Engineering and Technology, State Key Laboratory of Chemical Engineering, Tianjin University, Tianjin 300072, People's Republic of ChinaUnderstanding the nucleation pathway and achieving regulation to produce the desired crystals are mutually beneficial. The authors previously proposed a nucleation pathway of conformational polymorphs in which solvation and solute self-assembly could affect the result of the conformational rearrangement and further nucleation outcomes. Based on this, herein α,ω-alkanedicarboxylic acids (DAn, where n represents the number of carbon atoms in the molecule, n = 2–6, 8–11) were designed as homologous additives to interfere with the self-assembly of pimelic acid (DA7) to further induce the form II compound, which differs from form I only in conformation. Interestingly, longer-chain additives (DA6–11) have a stronger form II-inducing ability than short-chain ones (DA2–4). In addition, an apparent gradient of the degree of interference with solute self-assembly, consistent with form II-inducing ability, was detected by infrared and nuclear magnetic resonance spectroscopy. The calculated molecular electrostatic potential charges also clearly indicate that additive–solute electrostatic interactions gradually increase with increasing carbon chain length of the additives, reaching a maximum value with DA6–11. This novel use of additives demonstrates a direct link between solute aggregation and conformational polymorph nucleation.http://scripts.iucr.org/cgi-bin/paper?S2052252521000063crystal nucleationconformational polymorphsadditivesself-assemblycrystal engineeringintermolecular interactionspolymorphismcrystal growthhydrogen bonding |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Peng Shi Shijie Xu Huaiyu Yang Songgu Wu Weiwei Tang Jingkang Wang Junbo Gong |
spellingShingle |
Peng Shi Shijie Xu Huaiyu Yang Songgu Wu Weiwei Tang Jingkang Wang Junbo Gong Use of additives to regulate solute aggregation and direct conformational polymorph nucleation of pimelic acid IUCrJ crystal nucleation conformational polymorphs additives self-assembly crystal engineering intermolecular interactions polymorphism crystal growth hydrogen bonding |
author_facet |
Peng Shi Shijie Xu Huaiyu Yang Songgu Wu Weiwei Tang Jingkang Wang Junbo Gong |
author_sort |
Peng Shi |
title |
Use of additives to regulate solute aggregation and direct conformational polymorph nucleation of pimelic acid |
title_short |
Use of additives to regulate solute aggregation and direct conformational polymorph nucleation of pimelic acid |
title_full |
Use of additives to regulate solute aggregation and direct conformational polymorph nucleation of pimelic acid |
title_fullStr |
Use of additives to regulate solute aggregation and direct conformational polymorph nucleation of pimelic acid |
title_full_unstemmed |
Use of additives to regulate solute aggregation and direct conformational polymorph nucleation of pimelic acid |
title_sort |
use of additives to regulate solute aggregation and direct conformational polymorph nucleation of pimelic acid |
publisher |
International Union of Crystallography |
series |
IUCrJ |
issn |
2052-2525 |
publishDate |
2021-03-01 |
description |
Understanding the nucleation pathway and achieving regulation to produce the desired crystals are mutually beneficial. The authors previously proposed a nucleation pathway of conformational polymorphs in which solvation and solute self-assembly could affect the result of the conformational rearrangement and further nucleation outcomes. Based on this, herein α,ω-alkanedicarboxylic acids (DAn, where n represents the number of carbon atoms in the molecule, n = 2–6, 8–11) were designed as homologous additives to interfere with the self-assembly of pimelic acid (DA7) to further induce the form II compound, which differs from form I only in conformation. Interestingly, longer-chain additives (DA6–11) have a stronger form II-inducing ability than short-chain ones (DA2–4). In addition, an apparent gradient of the degree of interference with solute self-assembly, consistent with form II-inducing ability, was detected by infrared and nuclear magnetic resonance spectroscopy. The calculated molecular electrostatic potential charges also clearly indicate that additive–solute electrostatic interactions gradually increase with increasing carbon chain length of the additives, reaching a maximum value with DA6–11. This novel use of additives demonstrates a direct link between solute aggregation and conformational polymorph nucleation. |
topic |
crystal nucleation conformational polymorphs additives self-assembly crystal engineering intermolecular interactions polymorphism crystal growth hydrogen bonding |
url |
http://scripts.iucr.org/cgi-bin/paper?S2052252521000063 |
work_keys_str_mv |
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