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Mechanochemical Reactions of Cocrystals: Comparing Theory with Experiment in Making and Breaking Halogen Bonds in Solid State

preprint
submitted on 19.04.2020, 21:02 and posted on 21.04.2020, 12:45 by Filip Topic, Mihails Arhangelskis, Poppy Hindle, Ricky Tran, Andrew Morris, Dominik Cincic, Tomislav Friscic
Mechanochemical re-investigation of the halogen-bonded cocrystallization of 1,4-diazabicyclo[2.2.2]octane and 1,2-diiodotetraflurobenzene revealed an unexpectedly complex system, with three distinct cocrystal compositions, one of which also exhibits temperature-dependent polymorphism. This provided an opportunity to experimentally test the ability of dispersion-corrected periodic density functional theory (DFT) not only to explain the formation, but also predict the interconversion between halogen-bonded cocrystals of different stoichiometries,

Funding

Croatian Science Foundation IP-2019-04-1868

SONATA grant 2018/31/D/ST5/03619

NSERC RGPIN-2017-06467

NSERC RGPAS 507837-17

History

Email Address of Submitting Author

tomislav.friscic@mcgill.ca

Institution

McGill University

Country

Canada

ORCID For Submitting Author

0000-0002-3921-7915

Declaration of Conflict of Interest

No conflict of interest to declare.

Version Notes

This is version 1.0

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