{"title":"Deep-learning prediction of safety moiety of salen-type complex crystals towards explosive perchlorate salts","authors":"Takashiro Akitsu, Yuji Takiguchi, Shintaro Suda, Daisuke Nakane","doi":"10.1016/j.fpc.2023.12.004","DOIUrl":null,"url":null,"abstract":"<div><p>Perchlorate compounds are well-known for their explosive and hazardous nature. Considering previously reported perchlorate crystals of salen-type manganese (III) complexes, our study aimed to identify the specific molecular/crystal structure responsible for their explosive properties. Employing deep learning, we conducted an analysis of the Hirschfeld surface for salen-type metal complexes within a crystal structure database. The results indicate that the salen-type complex site lacks distinctive structural features, attributing its explosive potential to the chemical bonding of the perchlorate ion and the surrounding intermolecular interactions.</p></div>","PeriodicalId":100531,"journal":{"name":"FirePhysChem","volume":"4 3","pages":"Pages 238-244"},"PeriodicalIF":3.6000,"publicationDate":"2023-12-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2667134423000615/pdfft?md5=03116d6c31fedb1e3fd27289ac473236&pid=1-s2.0-S2667134423000615-main.pdf","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"FirePhysChem","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2667134423000615","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
Abstract
Perchlorate compounds are well-known for their explosive and hazardous nature. Considering previously reported perchlorate crystals of salen-type manganese (III) complexes, our study aimed to identify the specific molecular/crystal structure responsible for their explosive properties. Employing deep learning, we conducted an analysis of the Hirschfeld surface for salen-type metal complexes within a crystal structure database. The results indicate that the salen-type complex site lacks distinctive structural features, attributing its explosive potential to the chemical bonding of the perchlorate ion and the surrounding intermolecular interactions.
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