Issue 42, 2023

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.

Graphical abstract: Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies

Supplementary files

Article information

Article type
Communication
Submitted
08 Sep 2023
Accepted
16 Oct 2023
First published
23 Oct 2023

Phys. Chem. Chem. Phys., 2023,25, 28576-28580

Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies

L. Kumar, S. G. Dash, K. Leko, D. Trzybiński, N. Bregović, D. Cinčić and M. Arhangelskis, Phys. Chem. Chem. Phys., 2023, 25, 28576 DOI: 10.1039/D3CP04358D

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