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Updated: Sep 27, 2025
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Radial Potential Energy Functions of Linear Halogen-Bonded Complexes YX···ClF (YX = FB, OC, SC, N2) and the Effects
J Grant Hill1, Anthony C Legon2
1Department of Chemistry, University of Sheffield, Sheffield S3 7HF, U.K..
Abstract:
Energies of linear, halogen-bonded complexes in the isoelectronic series YX···ClF (YX = FB, OC, or N2) are calculated at several levels of theory as a function of the intermolecular distance r(X···Cl) to yield radial potential energy functions. When YX = OC, a secondary minimum is observed corresponding to lengthened and shortened distances r(ClF) and r(CCl), respectively, relative to the primary minimum, suggesting a significant contribution from the Mulliken inner complex structure [O═C-Cl]+···F-. A conventional weak, halogen-bond complex OC···ClF occurs at the primary minimum. For YX = FB, the primary minimum corresponds to the inner complex [F═B-Cl]+···F-, while the outer complex FB···ClF is at the secondary minimum. The effects on the potential energy function of systematic substitution of Y and X by second-row congeners and of reversing the order of X and Y are also investigated. Symmetry-adapted perturbation theory and natural population analyses are applied to further understand the nature of the various halogen-bond interactions.
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