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Updated: Jul 23, 2025

From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
Decoding the infrared spectra changes upon formation of molecular complexes: the case of halogen bonding in
Alex Iglesias-Reguant1,2, Heribert Reis3, Miroslav Medved'4,5
1Faculty of Chemistry, Nicolaus Copernicus University, Gagarina 7, PL-87100 Toruń, Poland.
Abstract:
A recently developed computational scheme is employed to interpret changes in the infrared spectra of halogen-bonded systems in terms of intermolecular interaction energy components (electrostatic, exchange, induction, dispersion) taking pyridine⋯perfluorohaloarene complexes as examples. For all complexes, we find a strong linear correlation between the different terms of the interaction-induced changes of the IR band associated with an intermolecular halogen bond stretching mode and the corresponding terms of the interaction energy, which implies that the interaction components play similar roles in both properties. This is not true for other vibrational modes localized in one of the monomers studied here, for which the corresponding interaction-induced changes in IR bands may present a completely different decomposition than the interaction energy.
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