Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies†‡
Lavanya
Kumar, 
§a
Sibananda G.
Dash,
§a
Katarina
Leko,
b
Damian
Trzybiński,
c
Nikola
Bregović,
*b
Dominik
Cinčić
*b
and
Mihails
Arhangelskis
*a
§a
Sibananda G.
Dash,
§a
Katarina
Leko,
b
Damian
Trzybiński,
c
Nikola
Bregović,
*b
Dominik
Cinčić
*b
and
Mihails
Arhangelskis
*a
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
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