Mechanochemical reactions of cocrystals: comparing theory with experiment in the making and breaking of halogen bonds in the solid state. Issue 59 (23rd June 2020)

• Record Type: Journal Article
• Authors: Arhangelskis, Mihails; Topić, Filip; Hindle, Poppy; Tran, Ricky; Morris, Andrew J.; Cinčić, Dominik; Friščić, Tomislav
• Is Part Of: Chemical communications. Volume 56:Issue 59(2020)
• Page Start: 8293
• Page End: 8296
• Publication Date: 2020-06-23
• Subjects: Chemistry -- Periodicals; 540
• DOI: 10.1039/d0cc02935a
• Languages: English
• ISSNs: 1359-7345

Abstract

Abstract : The interconversions of halogen-bonded cocrystals exhibiting three different stoichiometries were predicted by different types of dispersion-corrected density functional theory (DFT) calculations and predictions experimentally validated by mechanochemistry. 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.