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Prediction of Crystal Structures and Mechanical Properties for Brittle, Plastic, and Elastic Polymorphs of 4-Bromophenyl 4-Bromobenzoate

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dc.contributor.authorMasunov, A. E.
dc.contributor.authorWiratmo, M.
dc.contributor.authorDyakov, A. A.
dc.contributor.authorMatveychuk, Y. V.
dc.contributor.authorBartashevich, E. V.
dc.date.accessioned2024-12-25T07:24:58Z
dc.date.available2024-12-25T07:24:58Z
dc.date.issued2022
dc.description.abstractThis study continues the virtual tensile test development for molecular crystals, where polymorphs exhibit different mechanical properties. Brittle, plastic, and elastic polymorphs of 4-bromophenyl 4-bromobenzoate are considered. Their properties are shown to depend on the crystal packing and topology of the hydrogen and halogen bonds. We also performed global minimization of the lattice energy to predict new polymorphs of 4-bromophenyl 4-bromobenzoate crystal structures. The most stable candidates were identified among the lowest lattice energy structures at the density functional theory level, including many-body dispersion correction. All three known polymorphic forms were successfully identified among the 60 best structures using the proposed methodology, and their diverse mechanical properties were confirmed computationally. © 2022 American Chemical Society.
dc.format.extentС. 4546-4558
dc.identifier.citationPrediction of Crystal Structures and Mechanical Properties for Brittle, Plastic, and Elastic Polymorphs of 4-Bromophenyl 4-Bromobenzoate / Masunov, A.E. [et al.] // Crystal Growth and Design. - 2022. - 22. - № 7. - P. 4546-4558. - 10.1021/acs.cgd.2c00449
dc.identifier.doi10.1021/acs.cgd.2c00449
dc.identifier.urihttps://www.doi.org/10.1021/acs.cgd.2c00449
dc.identifier.urihttps://www.scopus.com/record/display.uri?eid=2-s2.0-85135205532&origin=resultslist
dc.identifier.urihttp://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=Alerting&SrcApp=Alerting&DestApp=WOS_CPL&DestLinkType=FullRecord&UT=WOS:000818865600001
dc.identifier.urihttps://openrepository.mephi.ru/handle/123456789/27307
dc.relation.ispartofCrystal Growth and Design
dc.titlePrediction of Crystal Structures and Mechanical Properties for Brittle, Plastic, and Elastic Polymorphs of 4-Bromophenyl 4-Bromobenzoate
dc.typeArticle
dspace.entity.typePublication
oaire.citation.issue7
oaire.citation.volume22
relation.isOrgUnitOfPublication06e1796d-4f55-4057-8d7e-bb2f3b5676f5
relation.isOrgUnitOfPublication.latestForDiscovery06e1796d-4f55-4057-8d7e-bb2f3b5676f5
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