{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T12:41:34Z","timestamp":1760272894696,"version":"build-2065373602"},"reference-count":41,"publisher":"Wiley","issue":"64","license":[{"start":{"date-parts":[[2023,10,4]],"date-time":"2023-10-04T00:00:00Z","timestamp":1696377600000},"content-version":"am","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"},{"start":{"date-parts":[[2023,10,4]],"date-time":"2023-10-04T00:00:00Z","timestamp":1696377600000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/100000001","name":"National Science Foundation","doi-asserted-by":"publisher","award":["NSF GRFP-1945994"],"award-info":[{"award-number":["NSF GRFP-1945994"]}],"id":[{"id":"10.13039\/100000001","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000015","name":"U.S. Department of Energy","doi-asserted-by":"publisher","award":["DE-FC02-04ER15533"],"award-info":[{"award-number":["DE-FC02-04ER15533"]}],"id":[{"id":"10.13039\/100000015","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["chemistry-europe.onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["Chemistry A European J"],"published-print":{"date-parts":[[2023,11,16]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>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\u2010level effects of \u03b3 radiation on both single\u2010 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\u2010XRD 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\u2010LUMO surface mapping calculations provided atomistic\u2010level identifications of the most probable sites for the radicals formed upon exposure to \u03b3 radiation and relate intermolecular interactions and molecular packing within the crystalline lattice to experimental results.<\/jats:p>","DOI":"10.1002\/chem.202302653","type":"journal-article","created":{"date-parts":[[2023,8,24]],"date-time":"2023-08-24T14:00:31Z","timestamp":1692885631000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["Atomistic\u2010Level Effects of Noncovalent Interactions and Crystalline Packing for Organic Material Structural Integrity upon Exposure to Gamma Radiation"],"prefix":"10.1002","volume":"29","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4261-2024","authenticated-orcid":false,"given":"Samantha J.","family":"Kruse","sequence":"first","affiliation":[{"name":"Department of Chemistry University of Iowa  University of Iowa Chemistry Building Iowa City IA 52242 USA"},{"name":"Radiation Laboratory University of Notre Dame  Notre Dame IN 46556 USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3988-8882","authenticated-orcid":false,"given":"Harindu","family":"Rajapaksha","sequence":"additional","affiliation":[{"name":"Department of Chemistry University of Iowa  University of Iowa Chemistry Building Iowa City IA 52242 USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0875-677X","authenticated-orcid":false,"given":"Leonard R.","family":"MacGillivray","sequence":"additional","affiliation":[{"name":"Department of Chemistry University of Iowa  University of Iowa Chemistry Building Iowa City IA 52242 USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8383-7476","authenticated-orcid":false,"given":"Jay A.","family":"LaVerne","sequence":"additional","affiliation":[{"name":"Radiation Laboratory University of Notre Dame  Notre Dame IN 46556 USA"},{"name":"Department of Physics and Astronomy University of Notre Dame  Notre Dame IN 46556 USA"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-5234-8127","authenticated-orcid":false,"given":"Tori Z.","family":"Forbes","sequence":"additional","affiliation":[{"name":"Department of Chemistry University of Iowa  University of Iowa Chemistry Building Iowa City IA 52242 USA"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2023,10,4]]},"reference":[{"key":"e_1_2_9_1_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.jpcs.2020.109814"},{"key":"e_1_2_9_2_1","doi-asserted-by":"publisher","DOI":"10.1080\/10420150903452252"},{"key":"e_1_2_9_3_1","doi-asserted-by":"crossref","unstructured":"A.\u2005M. Abdelghany E.\u2005M. Abdelrazek S.\u2005I. Badr M.\u2005A. Morsi Materials & Design2016 97 532\u2013543. DOI:10.1016\/j.matdes.2016.02.082.","DOI":"10.1016\/j.matdes.2016.02.082"},{"key":"e_1_2_9_4_1","doi-asserted-by":"publisher","DOI":"10.1016\/0146-5724(81)90069\u20138"},{"key":"e_1_2_9_5_1","unstructured":"H.\u2005A. Bdran R.\u2005C. Abul-Hail M.\u2005T. Obeed inAIP Conference Proceedings Vol. 2290 2020AIP Publishing LLC."},{"key":"e_1_2_9_6_1","unstructured":"An Overview of Basic Radiation Effects on Polymer.SAND2013-8003P2013."},{"key":"e_1_2_9_7_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.nimb.2010.05.077"},{"key":"e_1_2_9_8_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2023.215095"},{"key":"e_1_2_9_9_1","doi-asserted-by":"publisher","DOI":"10.1039\/D0CC02935A"},{"key":"e_1_2_9_10_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201900501"},{"key":"e_1_2_9_11_1","doi-asserted-by":"publisher","DOI":"10.1002\/anie.201609667"},{"key":"e_1_2_9_12_1","doi-asserted-by":"publisher","DOI":"10.1039\/D1CC04675F"},{"key":"e_1_2_9_13_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6CC03226E"},{"key":"e_1_2_9_14_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijpharm.2011.07.037"},{"key":"e_1_2_9_15_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7CP07167A"},{"journal-title":"Crystal Growth & Design","year":"2023","author":"Kruse S. J.","key":"e_1_2_9_16_1"},{"key":"e_1_2_9_17_1","unstructured":"G. Choppin J. Liljenzin J. Rydberg E. Ekberg inRadiochemistry and Nuclear Chemistry 4th ed. Elsevier 2013 pp. 225\u2013228.."},{"key":"e_1_2_9_18_1","doi-asserted-by":"publisher","DOI":"10.1063\/1.1733017"},{"key":"e_1_2_9_19_1","doi-asserted-by":"publisher","DOI":"10.1016\/S0039-6028(98)00207\u20136"},{"key":"e_1_2_9_20_1","doi-asserted-by":"publisher","DOI":"10.1021\/jp3084716"},{"key":"e_1_2_9_21_1","doi-asserted-by":"crossref","unstructured":"K.-D. Asmus M. Bonifa\u010di\u0107 inHandbook of Oxidants and Antioxidants in Exercise Part\u20051(Eds.: C.\u2005K. Sen L. Packer O.\u2005O.\u2005P. H\u00e4nninen) Elsevier Science B.\u2005V. 2000; pp 3\u201354.","DOI":"10.1016\/B978-044482650-3\/50001-8"},{"key":"e_1_2_9_22_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.joc.2c02279"},{"key":"e_1_2_9_23_1","doi-asserted-by":"publisher","DOI":"10.1021\/acs.orglett.2c00104"},{"key":"e_1_2_9_24_1","doi-asserted-by":"publisher","DOI":"10.1039\/J19690001494"},{"key":"e_1_2_9_25_1","doi-asserted-by":"publisher","DOI":"10.1016\/j.proci.2006.07.172"},{"key":"e_1_2_9_26_1","doi-asserted-by":"publisher","DOI":"10.3390\/molecules25040907"},{"key":"e_1_2_9_27_1","doi-asserted-by":"publisher","DOI":"10.1002\/chem.200204655"},{"key":"e_1_2_9_28_1","doi-asserted-by":"publisher","DOI":"10.1021\/ja001239i"},{"key":"e_1_2_9_29_1","doi-asserted-by":"publisher","DOI":"10.1021\/j100306a050"},{"key":"e_1_2_9_30_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.47.558"},{"key":"e_1_2_9_31_1","doi-asserted-by":"publisher","DOI":"10.1016\/0927-0256(96)00008\u20130"},{"key":"e_1_2_9_32_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.54.11169"},{"key":"e_1_2_9_33_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.50.17953"},{"key":"e_1_2_9_34_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.59.1758"},{"key":"e_1_2_9_35_1","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevB.13.5188"},{"key":"e_1_2_9_36_1","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21759"},{"key":"e_1_2_9_37_1","volume":"6","author":"Manz T. A.","year":"2016","journal-title":"RSC Advances"},{"key":"e_1_2_9_38_1","doi-asserted-by":"publisher","DOI":"10.1039\/C6RA05507A"},{"key":"e_1_2_9_39_1","doi-asserted-by":"publisher","DOI":"10.1039\/C7RA11829E"},{"key":"e_1_2_9_40_1","doi-asserted-by":"publisher","DOI":"10.1107\/S0021889811038970"},{"key":"e_1_2_9_41_1","doi-asserted-by":"crossref","unstructured":"H. Rajapaksha L.\u2005J.\u2005Augustine S.\u2005E. Mason T.\u2005Z. Forbes. Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non-Covalent Interactions in a Uranyl Tetrahalide Model System.Angewandte Chemie International Edition2023.","DOI":"10.1002\/ange.202305073"}],"container-title":["Chemistry \u2013 A European Journal"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/chem.202302653","content-type":"application\/pdf","content-version":"vor","intended-application":"syndication"},{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/chem.202302653","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,10,12]],"date-time":"2025-10-12T12:01:08Z","timestamp":1760270468000},"score":1,"resource":{"primary":{"URL":"https:\/\/chemistry-europe.onlinelibrary.wiley.com\/doi\/10.1002\/chem.202302653"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2023,10,4]]},"references-count":41,"journal-issue":{"issue":"64","published-print":{"date-parts":[[2023,11,16]]}},"alternative-id":["10.1002\/chem.202302653"],"URL":"https:\/\/doi.org\/10.1002\/chem.202302653","archive":["Portico"],"relation":{},"ISSN":["0947-6539","1521-3765"],"issn-type":[{"type":"print","value":"0947-6539"},{"type":"electronic","value":"1521-3765"}],"subject":[],"published":{"date-parts":[[2023,10,4]]},"assertion":[{"value":"2023-08-17","order":0,"name":"received","label":"Received","group":{"name":"publication_history","label":"Publication History"}},{"value":"2023-10-04","order":3,"name":"published","label":"Published","group":{"name":"publication_history","label":"Publication History"}}],"article-number":"e202302653"}}