Journal article
Effects of Ionizing Radiation on Halogen-Bonded Dipyridyl-Naphthalenediimide Cocrystals
Crystal growth & design, Vol.25(13), pp.4968-4973
06/09/2025
DOI: 10.1021/acs.cgd.5c00441
Appears in UI Libraries Support Open Access
Abstract
Cocrystals are promising modular materials that can contain aromatics as coformers with the ability to fluoresce upon radiation exposure for use in scintillation and dosimetry. The materials must be able to endure significant exposures to ionizing radiation, and there is currently a minimal understanding of atomistic criteria to enhance the structural stabilities of organic materials for such applications. The current study examines four cocrystals with a common molecular component as a naphthalene backbone-dipyridyl-naphthalenediimide (NDI) that interact with the halogen-bond (XB) donors I2, diiodobenzene (DIB), and diiodotetrafluorobenzene (DITFB). Powder X-ray diffraction was used to assess changes in crystallinity upon gamma (γ) irradiation and was combined with density functional theory calculations that provide atomistic-level differences in bond lengths, packing, and electrostatic energy surfaces. The presence of the aromatic groups did not affect the structural integrity of cocrystals; rather, the combination of both stronger primary and secondary interactions involving the XB systems ((NDI)·(X-donor), where X-donor = I2, DIB, or DITFB) supported an increase in structural integrity. The results provide likely trends (involving factors such as aromaticity, secondary interactions, and packing) that impact the design of multicomponent scintillators and/or radiation shielding materials. Importantly, this study found that aromaticity is not necessary to increase structural stability; rather, the primary and secondary interactions that hold the organic molecules together are of importance.
Details
- Title: Subtitle
- Effects of Ionizing Radiation on Halogen-Bonded Dipyridyl-Naphthalenediimide Cocrystals
- Creators
- Samantha J. Kruse - University of IowaTori Z. Forbes - University of IowaLeonard R. MacGillivray - University of Iowa
- Resource Type
- Journal article
- Publication Details
- Crystal growth & design, Vol.25(13), pp.4968-4973
- DOI
- 10.1021/acs.cgd.5c00441
- ISSN
- 1528-7505
- eISSN
- 1528-7505
- Publisher
- American Chemical Society
- Grant note
- National Science Foundation: NSF GRFP-1945994 National Science Foundation Graduate Research Fellowship ProgramIowa Space Grant Consortium (ISGC) programNational Aeronautics and Space Administration (NASA)
We thank the National Science Foundation Graduate Research Fellowship Program (NSF GRFP-1945994) and the Iowa Space Grant Consortium (ISGC) program associated with the National Aeronautics and Space Administration (NASA) for financial support.
- Comment
- Published as part of Crystal Growth & Design special issue “Celebrating the 25th Anniversary of Crystal Growth and Design”.
- Language
- English
- Date published
- 06/09/2025
- Academic Unit
- Civil and Environmental Engineering; Core Research Facilities; Chemistry
- Record Identifier
- 9984832187402771
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