Atomistic‐Level Effects of Noncovalent Interactions and Crystalline Packing for Organic Material Structural Integrity upon Exposure to Gamma Radiation

Developing an atomistic understanding of ionizing radiation induced changes to organic materials is necessary for intentional design of greener and more sustainable materials for radiation shielding and detection. Cocrystals are promising for these purposes, but a detailed understanding of how the s...

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Bibliographic Details
Published in:Chemistry : a European journal 2023-11, Vol.29 (64), p.e202302653-n/a
Main Authors: Kruse, Samantha J., Rajapaksha, Harindu, MacGillivray, Leonard R., LaVerne, Jay A., Forbes, Tori Z.
Format: Article
Language:English
Subjects:
Chemistry
cocrystals
Crystal lattices
Free radicals
Gamma rays
Ionizing radiation
Molecular orbitals
Organic materials
Packing
Radiation
Radiation effects
Radiation shielding
radicals
Spectroscopy
stability
Stability analysis
Structural integrity
Structural stability
Sustainable materials
γ Radiation
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Summary:Developing an atomistic understanding of ionizing radiation induced changes to organic materials is necessary for intentional design of greener and more sustainable materials for radiation shielding and detection. Cocrystals are promising for these purposes, but a detailed understanding of how the specific intermolecular interactions within the lattice upon exposure to radiation affect the structural stability of the organic crystalline material is unknown. This study evaluates atomistic‐level effects of γ radiation on both single‐ and multicomponent organic crystalline materials and how specific noncovalent interactions and packing within the crystalline lattice enhance structural stability. Dose studies were performed on all crystalline systems and evaluated via experimental and computational methods. Changes in crystallinity were evaluated by p‐XRD and free radical formation was analyzed via EPR spectroscopy. Type of intermolecular interactions and packing within the crystal lattice was delineated and related to the specific free radical species formed and the structural integrity of each material. Periodic DFT and HOMO‐LUMO surface mapping calculations provided atomistic‐level identifications of the most probable sites for the radicals formed upon exposure to γ radiation and relate intermolecular interactions and molecular packing within the crystalline lattice to experimental results. First atomistic‐level study of organic single component and cocrystalline materials upon exposure to gamma radiation. EPR and periodic DFT calculations delineated how noncovalent interactions provide a crucial role in the structural stability of these materials upon exposure to radiation.
ISSN:0947-6539
1521-3765
DOI:10.1002/chem.202302653