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Updated: May 14, 2026

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Theoretical insights into the nature of halogen bonding in prereactive complexes
1School of Chemistry, Joseph Black Building, University of Glasgow, Glasgow G12 8QQ, UK. grant.hill@glasgow.ac.uk
Abstract:
Benchmark quality geometries and interaction energies for the prereactive halogen-bonded complexes of dihalogens and ammonia, including hypothetical astatine containing dihalogens, have been produced via explicitly correlated coupled cluster methods. The application of local electron correlation partitioning reveals dispersion, electrostatics and ionic substitutions all contribute significantly to the interaction energy, with a linear relationship between the ionic substitutions and the degree of charge transfer. Potential energy curves for H3 N⋅⋅⋅ClF show that as the relative orientations of the two subunits are manipulated appreciable interactions can be found at considerably angular displaced geometries, signifying lower directionality in halogen bonding than previously supposed.
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