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Updated: Aug 25, 2025
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Crystal structure, PIXEL calculations of inter-molecular inter-action energies and solid-state characterization of
Jascha Schinke1, Thomas Gelbrich1, Ulrich J Griesser1
1University of Innsbruck, Institute of Pharmacy, Innrain 52, 6020 Innsbruck, Austria.
Abstract:
In the isoxaflutole mol-ecule {systematic name: (5-cyclo-propyl-1,2-oxazol-4-yl)[2-(methyl-sulfon-yl)-4-(tri-fluoro-meth-yl)phen-yl]methanone; C15H12F3NO4S}, the 1,2-oxazole and methanone fragments form an almost coplanar unit, whereas the methanone and phenyl mean planes are inclined by an angle of more than 60°. This conformation differs fundamentally from all other known examples of the 1,2-oxazol-4-yl(phen-yl)methanone fragment and is ascribed to the presence of the bulky methyl-sulfonyl para substituent at the phenyl ring. PIXEL calculations reveal that the largest contributions to the stabilization of the crystal persist within a columnar arrangement of mol-ecules along the twofold screw axis and in inter-actions between adjacent columns related by an inversion operation. Both these intra-column and inter-column motifs are dominated by the dispersion energy term but also display additional significant stabilization effects as a result of three short inter-molecular C-H⋯O contacts involving the methane-sulfonyl-O atoms.
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