{"title":"二丙酮二过氧化物的带电形式- DFT处理","authors":"L. Türker","doi":"10.34198/ejcs.7122.5365","DOIUrl":null,"url":null,"abstract":"Diacetone diperoxide (DADP) is one of the sensitive and powerful organic peroxide explosives like its trimeric analogue TATP. Presently, some ionic forms of it have been investigated within the limitations of density functional theory at the level of UB3LYP/6-311++G(d,p). Various properties (including structural, electronic, spectral and quantum chemical) have been obtained and discussed. The studied mono and dianions having different multiplicity states have been found to be stable but monocation form decomposed.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2021-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Charged Forms of Diacetone Diperoxide - DFT Treatment\",\"authors\":\"L. Türker\",\"doi\":\"10.34198/ejcs.7122.5365\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Diacetone diperoxide (DADP) is one of the sensitive and powerful organic peroxide explosives like its trimeric analogue TATP. Presently, some ionic forms of it have been investigated within the limitations of density functional theory at the level of UB3LYP/6-311++G(d,p). Various properties (including structural, electronic, spectral and quantum chemical) have been obtained and discussed. The studied mono and dianions having different multiplicity states have been found to be stable but monocation form decomposed.\",\"PeriodicalId\":11449,\"journal\":{\"name\":\"Earthline Journal of Chemical Sciences\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2021-11-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Earthline Journal of Chemical Sciences\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.34198/ejcs.7122.5365\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Earthline Journal of Chemical Sciences","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.34198/ejcs.7122.5365","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Charged Forms of Diacetone Diperoxide - DFT Treatment
Diacetone diperoxide (DADP) is one of the sensitive and powerful organic peroxide explosives like its trimeric analogue TATP. Presently, some ionic forms of it have been investigated within the limitations of density functional theory at the level of UB3LYP/6-311++G(d,p). Various properties (including structural, electronic, spectral and quantum chemical) have been obtained and discussed. The studied mono and dianions having different multiplicity states have been found to be stable but monocation form decomposed.
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