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Mechanochemical reactions of cocrystals: comparing theory with experiment in the making and breaking of halogen bonds in the solid state

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Abstract

Mechanochemical re-investigation of the halogen-bonded cocrystallisation of 1,4-diazabicyclo[2.2.2]-octane and 1,2-diiodotetrafluorobenzene 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) to not only explain the formation, but also predict the interconversion between halogen-bonded cocrystals of different stoichiometries.

Graphical abstract: Mechanochemical reactions of cocrystals: comparing theory with experiment in the making and breaking of halogen bonds in the solid state

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Article information


Submitted
23 Apr 2020
Accepted
10 Jun 2020
First published
10 Jun 2020

Chem. Commun., 2020, Advance Article
Article type
Communication

Mechanochemical reactions of cocrystals: comparing theory with experiment in the making and breaking of halogen bonds in the solid state

M. Arhangelskis, F. Topić, P. Hindle, R. Tran, A. J. Morris, D. Cinčić and T. Friščić, Chem. Commun., 2020, Advance Article , DOI: 10.1039/D0CC02935A

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