{"title":"Concealed Coronoid Hydrocarbons with Enhanced Antiaromatic Circuit Contributions as Models for Schottky Defects in Graphenes","authors":"Jerry Ray Dias","doi":"10.2174/1874364101105010112","DOIUrl":null,"url":null,"abstract":"Coronoids with holes shaped like an odd carbon benzenoid have antiaromatic holes and antiaromatic conju- gated circuits. Another class of concealed diradical coronoids has been identified. They are Huckel molecular orbital dira- dicals (HOMO = LUMO = 0, each with a single electron occupancy) that have VB (valence-bond) structures (K � 0).This new class of concealed diradical coronoids have more enhanced antiaromatic contributions. The smallest holes in graphe- nes are spin polarized and have antiaromatic characteristics.","PeriodicalId":23020,"journal":{"name":"The Open Organic Chemistry Journal","volume":"15 1","pages":"112-116"},"PeriodicalIF":0.0000,"publicationDate":"2011-09-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"5","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"The Open Organic Chemistry Journal","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.2174/1874364101105010112","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 5
Abstract
Coronoids with holes shaped like an odd carbon benzenoid have antiaromatic holes and antiaromatic conju- gated circuits. Another class of concealed diradical coronoids has been identified. They are Huckel molecular orbital dira- dicals (HOMO = LUMO = 0, each with a single electron occupancy) that have VB (valence-bond) structures (K � 0).This new class of concealed diradical coronoids have more enhanced antiaromatic contributions. The smallest holes in graphe- nes are spin polarized and have antiaromatic characteristics.
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