{"title":"氯化富勒烯的理论研究","authors":"P. Mondini, F. Cataldo","doi":"10.1081/FST-100000162","DOIUrl":null,"url":null,"abstract":"It is shown by AM1 and MM+ calculations that the heat of formation of chlorinated derivatives of C60 reaches a minimum for adducts having 20–26 chlorine atoms. Another minimum (at higher energy than the previous) is observed for the adduct having 36 chlorine atoms. The theoretical results obtained are compared with the previous experimental results. Some of the experimental results can now be more easily understood. The electronic spectra of chlorinated derivatives and the thermodynamic spontaneity of the nucleophilic substitution reaction of chlorofullerene are also elucidated by means of theoretical calculations.","PeriodicalId":12470,"journal":{"name":"Fullerene Science and Technology","volume":"50 1","pages":"25 - 36"},"PeriodicalIF":0.0000,"publicationDate":"2001-02-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"3","resultStr":"{\"title\":\"CHLORINATED FULLERENES: A THEORETICAL STUDY\",\"authors\":\"P. Mondini, F. Cataldo\",\"doi\":\"10.1081/FST-100000162\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"It is shown by AM1 and MM+ calculations that the heat of formation of chlorinated derivatives of C60 reaches a minimum for adducts having 20–26 chlorine atoms. Another minimum (at higher energy than the previous) is observed for the adduct having 36 chlorine atoms. The theoretical results obtained are compared with the previous experimental results. Some of the experimental results can now be more easily understood. The electronic spectra of chlorinated derivatives and the thermodynamic spontaneity of the nucleophilic substitution reaction of chlorofullerene are also elucidated by means of theoretical calculations.\",\"PeriodicalId\":12470,\"journal\":{\"name\":\"Fullerene Science and Technology\",\"volume\":\"50 1\",\"pages\":\"25 - 36\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2001-02-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"3\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Fullerene Science and Technology\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1081/FST-100000162\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Fullerene Science and Technology","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1081/FST-100000162","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
It is shown by AM1 and MM+ calculations that the heat of formation of chlorinated derivatives of C60 reaches a minimum for adducts having 20–26 chlorine atoms. Another minimum (at higher energy than the previous) is observed for the adduct having 36 chlorine atoms. The theoretical results obtained are compared with the previous experimental results. Some of the experimental results can now be more easily understood. The electronic spectra of chlorinated derivatives and the thermodynamic spontaneity of the nucleophilic substitution reaction of chlorofullerene are also elucidated by means of theoretical calculations.
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