Mechanochemical reactions of cocrystals: comparing theory with experiment in the making and breaking of halogen bonds in the solid state
Mihails Arhangelskis, Filip Topić, Poppy Hindle, Ricky Tran, Andrew J. Morris, Dominik Cinčić, Tomislav Friščić
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.
Topics & Concepts
CocrystalHalogenHalogen bondDensity functional theoryStoichiometrySolid-stateOctanePolymorphism (computer science)ChemistryMaterials scienceCrystallographyPhysical chemistryComputational chemistryChemical physicsOrganic chemistryHydrogen bondMoleculeGeneGenotypeBiochemistryAlkylCrystallography and molecular interactionsCrystallization and Solubility StudiesCrystal structures of chemical compounds