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

21 April 2020, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

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,

Keywords

Cocrystal
Halogen bond
DFT
Mechanochemistry
Crystal engineering
Solid state

Supplementary materials

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Supplementary Information ChemRxiv
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