{"title":"半经验PM3分子模拟技术对C80掺杂III族和V族元素的光谱分析","authors":"M. Ibrahim, H. Elhaes, A. Hameed, A. H. Essa","doi":"10.1590/S0100-46702008000100003","DOIUrl":null,"url":null,"abstract":"Semiempirical calculations at the level of PM3 of theory were carried out to study the struc- tural and electronic properties of C 80 and some of its doped derivatives with the elements of group III and V at the level of PM3 of theory. We have selected these elements to be substituted in the fullerene- C80 cage in order to show the effect of such structural change on the electronic properties of the mol- ecules studied. The theoretical IR spectra, some of physical and chemical properties of the molecules studied are obtained and discussed.","PeriodicalId":35894,"journal":{"name":"Ecletica Quimica","volume":"33 1","pages":"21-27"},"PeriodicalIF":0.0000,"publicationDate":"2018-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1590/S0100-46702008000100003","citationCount":"5","resultStr":"{\"title\":\"Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique\",\"authors\":\"M. Ibrahim, H. Elhaes, A. Hameed, A. H. Essa\",\"doi\":\"10.1590/S0100-46702008000100003\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"Semiempirical calculations at the level of PM3 of theory were carried out to study the struc- tural and electronic properties of C 80 and some of its doped derivatives with the elements of group III and V at the level of PM3 of theory. We have selected these elements to be substituted in the fullerene- C80 cage in order to show the effect of such structural change on the electronic properties of the mol- ecules studied. The theoretical IR spectra, some of physical and chemical properties of the molecules studied are obtained and discussed.\",\"PeriodicalId\":35894,\"journal\":{\"name\":\"Ecletica Quimica\",\"volume\":\"33 1\",\"pages\":\"21-27\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2018-02-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1590/S0100-46702008000100003\",\"citationCount\":\"5\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Ecletica Quimica\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.1590/S0100-46702008000100003\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"Physics and Astronomy\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Ecletica Quimica","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.1590/S0100-46702008000100003","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"Physics and Astronomy","Score":null,"Total":0}
Spectroscopic analysis of C80 doping with group III and group V elements using semiempirical PM3 molecular modelling technique
Semiempirical calculations at the level of PM3 of theory were carried out to study the struc- tural and electronic properties of C 80 and some of its doped derivatives with the elements of group III and V at the level of PM3 of theory. We have selected these elements to be substituted in the fullerene- C80 cage in order to show the effect of such structural change on the electronic properties of the mol- ecules studied. The theoretical IR spectra, some of physical and chemical properties of the molecules studied are obtained and discussed.
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