ChemRxiv
These are preliminary reports that have not been peer-reviewed. They should not be regarded as conclusive, guide clinical practice/health-related behavior, or be reported in news media as established information. For more information, please see our FAQs.
1/1
0/0

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

preprint
submitted on 19.04.2020 and posted on 21.04.2020 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

Exports