Atomistic‐level effects of noncovalent interactions and crystalline packing for organic material structural integrity upon exposure to gamma radiation

Samantha Kruse; Harindu Rajapaksha; Leonard R. MacGillivray; Jay A. LaVerne; Tori Forbes

doi:10.1002/chem.202302653

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Atomistic‐level effects of noncovalent interactions and crystalline packing for organic material structural integrity upon exposure to gamma radiation

Journal article

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Atomistic‐level effects of noncovalent interactions and crystalline packing for organic material structural integrity upon exposure to gamma radiation

Samantha Kruse, Harindu Rajapaksha, Leonard R. MacGillivray, Jay A. LaVerne and Tori Forbes

Chemistry : a European journal, Vol.29(64), e202302653

11/16/2023

DOI: 10.1002/chem.202302653

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Abstract

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. Herein, we report the first study evaluating 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.

cocrystals

radiation

radicals

stability

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Details

Title: Subtitle: Atomistic‐level effects of noncovalent interactions and crystalline packing for organic material structural integrity upon exposure to gamma radiation
Creators: Samantha Kruse - University of Iowa
Harindu Rajapaksha - University of Iowa
Leonard R. MacGillivray - University of Iowa
Jay A. LaVerne - University of Notre Dame
Tori Forbes - University of Iowa
Resource Type: Journal article
Publication Details: Chemistry : a European journal, Vol.29(64), e202302653
DOI: 10.1002/chem.202302653
ISSN: 0947-6539
eISSN: 1521-3765
Publisher: Wiley
Grant note: National Science Foundation. Grant Number: NSF GRFP-1945994 U.S. Department of Energy. Grant Number: DE-FC02-04ER15533
Language: English
Electronic publication date: 08/24/2023
Date published: 11/16/2023
Academic Unit: Civil and Environmental Engineering; Core Research Facilities; Pharmaceutical Sciences and Experimental Therapeutics; Chemistry
Record Identifier: 9984458105702771

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