McAllister, Linda J., Pridmore, Natalie E., McEllin, Alice J. et al. (3 more authors) (2023) Halogen-bonded liquid-crystalline complexes formed from 4-alkoxyphenylpyridines with iodine and with interhalogens. CrystEngComm. pp. 1683-1692. ISSN 1466-8033
Abstract
Strongly halogen-bonded complexes are formed between 4-alkoxyphenyl-4-pyridines and iodine as well as the interhalogen compounds ICl and IBr, and examples of each are characterised by single crystal X-ray crystallography. On heating, all but one of the complexes display a liquid-crystalline smectic A phase, although there is evidence of decomposition as the materials are heated through the mesophase. For such short molecules, the mesophases are rather stable and small-angle X-ray scattering shows that the complexes form a type of antiparallel, head-to-head dimeric arrangement in the mesophase. Quantum chemical calculations at the DFT (M06-2X) and MP2 levels of theory show the complexes to have very high dipole moments (between ≈ 9-12 D) and the mesophase stability of the complexes is rationalised in terms of antiparallel correlations induced by the strong molecular dipoles.
Metadata
Item Type: | Article |
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Authors/Creators: |
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Copyright, Publisher and Additional Information: | Publisher Copyright: © 2023 The Royal Society of Chemistry. |
Dates: |
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Institution: | The University of York |
Academic Units: | The University of York > Faculty of Sciences (York) > Chemistry (York) |
Depositing User: | Pure (York) |
Date Deposited: | 17 Mar 2023 10:10 |
Last Modified: | 01 Dec 2024 01:22 |
Published Version: | https://doi.org/10.1039/d2ce01555b |
Status: | Published |
Refereed: | Yes |
Identification Number: | 10.1039/d2ce01555b |
Related URLs: | |
Open Archives Initiative ID (OAI ID): | oai:eprints.whiterose.ac.uk:197463 |