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A Digital Mechanistic Workflow for Predicting Solvent-Mediated Crystal Morphology: The α and β Forms of l-Glutamic Acid
[Image: see text] The solvent-mediated crystal morphologies of the α and β polymorphic forms of l-glutamic acid are presented. This work applies a digital mechanistically based workflow that encompasses calculation of the crystal lattice energy and its constituent intermolecular synthons, their inte...
Autores principales: | , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Chemical Society
2022
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Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9073950/ https://www.ncbi.nlm.nih.gov/pubmed/35529067 http://dx.doi.org/10.1021/acs.cgd.1c01490 |
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author | Turner, Thomas D. Dawson, Neil Edwards, Martin Pickering, Jonathan H. Hammond, Robert B. Docherty, Robert Roberts, Kevin J. |
author_facet | Turner, Thomas D. Dawson, Neil Edwards, Martin Pickering, Jonathan H. Hammond, Robert B. Docherty, Robert Roberts, Kevin J. |
author_sort | Turner, Thomas D. |
collection | PubMed |
description | [Image: see text] The solvent-mediated crystal morphologies of the α and β polymorphic forms of l-glutamic acid are presented. This work applies a digital mechanistically based workflow that encompasses calculation of the crystal lattice energy and its constituent intermolecular synthons, their interaction energies, and their key role in understanding and predicting crystal morphology as well as assessing the surface chemistry, topology, and solvent binding on crystal habit growth surfaces. Through a comparison between the contrasting morphologies of the conformational polymorphs of l-glutamic acid, this approach highlights how the interfacial chemistry of organic crystalline materials and their inherent anisotropic interactions with their solvation environments direct their crystal habit with potential impact on their further downstream processing behavior. |
format | Online Article Text |
id | pubmed-9073950 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2022 |
publisher | American Chemical Society |
record_format | MEDLINE/PubMed |
spelling | pubmed-90739502022-05-06 A Digital Mechanistic Workflow for Predicting Solvent-Mediated Crystal Morphology: The α and β Forms of l-Glutamic Acid Turner, Thomas D. Dawson, Neil Edwards, Martin Pickering, Jonathan H. Hammond, Robert B. Docherty, Robert Roberts, Kevin J. Cryst Growth Des [Image: see text] The solvent-mediated crystal morphologies of the α and β polymorphic forms of l-glutamic acid are presented. This work applies a digital mechanistically based workflow that encompasses calculation of the crystal lattice energy and its constituent intermolecular synthons, their interaction energies, and their key role in understanding and predicting crystal morphology as well as assessing the surface chemistry, topology, and solvent binding on crystal habit growth surfaces. Through a comparison between the contrasting morphologies of the conformational polymorphs of l-glutamic acid, this approach highlights how the interfacial chemistry of organic crystalline materials and their inherent anisotropic interactions with their solvation environments direct their crystal habit with potential impact on their further downstream processing behavior. American Chemical Society 2022-04-11 2022-05-04 /pmc/articles/PMC9073950/ /pubmed/35529067 http://dx.doi.org/10.1021/acs.cgd.1c01490 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Turner, Thomas D. Dawson, Neil Edwards, Martin Pickering, Jonathan H. Hammond, Robert B. Docherty, Robert Roberts, Kevin J. A Digital Mechanistic Workflow for Predicting Solvent-Mediated Crystal Morphology: The α and β Forms of l-Glutamic Acid |
title | A Digital Mechanistic Workflow for Predicting Solvent-Mediated
Crystal Morphology: The α and β Forms of l-Glutamic
Acid |
title_full | A Digital Mechanistic Workflow for Predicting Solvent-Mediated
Crystal Morphology: The α and β Forms of l-Glutamic
Acid |
title_fullStr | A Digital Mechanistic Workflow for Predicting Solvent-Mediated
Crystal Morphology: The α and β Forms of l-Glutamic
Acid |
title_full_unstemmed | A Digital Mechanistic Workflow for Predicting Solvent-Mediated
Crystal Morphology: The α and β Forms of l-Glutamic
Acid |
title_short | A Digital Mechanistic Workflow for Predicting Solvent-Mediated
Crystal Morphology: The α and β Forms of l-Glutamic
Acid |
title_sort | digital mechanistic workflow for predicting solvent-mediated
crystal morphology: the α and β forms of l-glutamic
acid |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9073950/ https://www.ncbi.nlm.nih.gov/pubmed/35529067 http://dx.doi.org/10.1021/acs.cgd.1c01490 |
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