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;

Closed Access

English

doi: 10.1039/d0cc02935a

pmid: 32573566

Published: 24 Jun 2020

Country: Croatia

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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.

Subjects by Vocabulary

Microsoft Academic Graph classification: Periodic density functional theory Halogen Chemistry Solid-state Stoichiometry Crystallography Cocrystal Polymorphism (materials science)

Subjects

cocrystals, mechanochemistry, halogen bond, solid state, computational chemistry, Materials Chemistry, Metals and Alloys, Surfaces, Coatings and Films, General Chemistry, Ceramics and Composites, Electronic, Optical and Magnetic Materials, Catalysis