Seeking rules governing mixed molecular crystallization
Seeking rules governing mixed molecular crystallization
Mixed crystals result when components of the structure are randomly replaced by analogues in ratios that can be varied continuously over certain ranges. Mixed crystals are useful because their properties can be adjusted by increments, simply by altering the ratio of components. Unfortunately, no clear rules exist to predict when two compounds are similar enough to form mixed crystals containing substantial amounts of both. To gain further understanding, we have used single-crystal X-ray diffraction, computational methods, and other tools to study mixed crystallizations within a selected set of structurally related compounds. This work has allowed us to begin to clarify the rules governing the phenomenon by showing that mixed crystals can have compositions and properties that vary continuously over wide ranges, even when the individual components do not normally crystallize in the same way. Moreover, close agreement of the results of our experiments and computational modeling demonstrates that reliable predictions about mixed crystallization can be made, despite the complexity of the phenomenon.
273 - 288
Villeneuve, Norbert M.
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Dickman, Joshua Thomas
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Maris, Thierry
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Day, Graeme M.
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Wuest, James D.
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4 January 2023
Villeneuve, Norbert M.
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Dickman, Joshua Thomas
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Maris, Thierry
58297798-213a-4041-bf9d-3982eeb39778
Day, Graeme M.
e3be79ba-ad12-4461-b735-74d5c4355636
Wuest, James D.
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Villeneuve, Norbert M., Dickman, Joshua Thomas, Maris, Thierry, Day, Graeme M. and Wuest, James D.
(2023)
Seeking rules governing mixed molecular crystallization.
Crystal Growth & Design, 23 (1), .
(doi:10.1021/acs.cgd.2c00992).
Abstract
Mixed crystals result when components of the structure are randomly replaced by analogues in ratios that can be varied continuously over certain ranges. Mixed crystals are useful because their properties can be adjusted by increments, simply by altering the ratio of components. Unfortunately, no clear rules exist to predict when two compounds are similar enough to form mixed crystals containing substantial amounts of both. To gain further understanding, we have used single-crystal X-ray diffraction, computational methods, and other tools to study mixed crystallizations within a selected set of structurally related compounds. This work has allowed us to begin to clarify the rules governing the phenomenon by showing that mixed crystals can have compositions and properties that vary continuously over wide ranges, even when the individual components do not normally crystallize in the same way. Moreover, close agreement of the results of our experiments and computational modeling demonstrates that reliable predictions about mixed crystallization can be made, despite the complexity of the phenomenon.
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Accepted/In Press date: 1 December 2022
e-pub ahead of print date: 15 December 2022
Published date: 4 January 2023
Additional Information:
Funding Information:
Financial support from the Natural Sciences and Engineering Research Council (NSERC) of Canada (RGPIN-2019-05469) is gratefully acknowledged. In addition, J.D.W. thanks the Canada Foundation for Innovation (Project 30910), the Canada Research Chairs Program, and the Université de Montréal for their generous support. The authors are grateful to Dr. Daniel Chartrand, Éric Dionne, Dr. Samir Elouatik, and Dr. Nicolas Macia for providing technical assistance in the areas of powder X-ray diffraction, Raman spectroscopy, and differential scanning calorimetry. The authors also acknowledge use of the IRIDIS High Performance Computing Facility and associated support services at the University of Southampton.
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© 2022 The Authors. Published by American Chemical Society.
Identifiers
Local EPrints ID: 473179
URI: http://eprints.soton.ac.uk/id/eprint/473179
ISSN: 1528-7483
PURE UUID: 1fc77658-cab6-45d2-8577-2256345a81fe
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Date deposited: 11 Jan 2023 17:55
Last modified: 06 Jun 2024 04:11
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Author:
Norbert M. Villeneuve
Author:
Joshua Thomas Dickman
Author:
Thierry Maris
Author:
James D. Wuest
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