Halogen-Bonded Cocrystals of 1,3,5-Triiodo-2,4,6-trifluorobenzene and Structural Isomers of Benzoylpyridine

Six novel halogen-bonded cocrystals of 1,3,5-triiodo-2,4,6-trifluorobenzene with three structural isomers benzoylpyridine have been synthesized mechanochemically and by crystallization from solution, five which were structurally characterized. In four cocrystals, is a ditopic halogen-bond acceptor participating in halogen bonding both pyridine nitrogen carbonyl oxygen atoms, while one cocrystal, only the I···N bond has formed. general, bonds are shorter than I···O interactions, except 2-benzoylpyridine. The N O sites evaluated using calculated molecular electrostatic potentials (MEPs) binding energies dimers gas phase.