Xian-Zhen Meng, Sen Zhang, Li-Li Yu, Xue-Qin Ran, Wei Quan Tian
{"title":"富勒烯的电子异构化:密度功能试验","authors":"Xian-Zhen Meng, Sen Zhang, Li-Li Yu, Xue-Qin Ran, Wei Quan Tian","doi":"10.1016/j.theochem.2010.07.038","DOIUrl":null,"url":null,"abstract":"<div><p>The electronic isomerization arising from the switch of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) has been investigated within density functional theory. The switch of the HOMO and LUMO changes the electronic structures, thus the physicochemical properties of isomers. The predicted geometry, infrared spectra, and electronic spectra of fullerenes investigated show significant change upon electronic isomerization.</p></div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"958 1","pages":"Pages 122-132"},"PeriodicalIF":0.0000,"publicationDate":"2010-10-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.07.038","citationCount":"2","resultStr":"{\"title\":\"Electronic isomerization in fullerene: A density functional trial\",\"authors\":\"Xian-Zhen Meng, Sen Zhang, Li-Li Yu, Xue-Qin Ran, Wei Quan Tian\",\"doi\":\"10.1016/j.theochem.2010.07.038\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The electronic isomerization arising from the switch of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) has been investigated within density functional theory. The switch of the HOMO and LUMO changes the electronic structures, thus the physicochemical properties of isomers. The predicted geometry, infrared spectra, and electronic spectra of fullerenes investigated show significant change upon electronic isomerization.</p></div>\",\"PeriodicalId\":16419,\"journal\":{\"name\":\"Journal of Molecular Structure-theochem\",\"volume\":\"958 1\",\"pages\":\"Pages 122-132\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2010-10-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/j.theochem.2010.07.038\",\"citationCount\":\"2\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Structure-theochem\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0166128010005038\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Structure-theochem","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0166128010005038","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
Electronic isomerization in fullerene: A density functional trial
The electronic isomerization arising from the switch of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) has been investigated within density functional theory. The switch of the HOMO and LUMO changes the electronic structures, thus the physicochemical properties of isomers. The predicted geometry, infrared spectra, and electronic spectra of fullerenes investigated show significant change upon electronic isomerization.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
