{"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}
引用次数: 5
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.
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