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

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.

cocrystals, mechanochemistry, halogen bond, solid state, computational chemistry

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