Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies†‡
Abstract
Discovery of a halogen-bonded ternary cocrystal of 1,3,5-trifluoro-2,4,6-triiodobenzene with pyrazine and triphenylphosphine sulfide has revealed a complex landscape of multicomponent phases, all achievable by mechanochemical interconversion. The observed solid-state reaction pathways were explained by periodic density-functional calculations and comprehensive intermolecular interaction analysis, supported by dissolution calorimetry measurements.
- This article is part of the themed collection: Fundamental Basis of Mechanochemical Reactivity