A. Racaud , A.R. Allouche , R. Antoine , J. Lemoine , P. Dugourd
{"title":"酸性糖中的紫外电子激发","authors":"A. Racaud , A.R. Allouche , R. Antoine , J. Lemoine , P. Dugourd","doi":"10.1016/j.theochem.2010.08.024","DOIUrl":null,"url":null,"abstract":"<div><p>We report a theoretical work on the electronic excitation spectrum of two heparins like disaccharides. Time dependent density functional theory (TD-DFT) calculated spectra for these sulfated and carboxylated disaccharides are presented. The orbitals involved in the observed electronic excitations are analyzed. <em>ππ</em>∗ excitations involving the acidic functions lead to a strong optical absorption of these compounds between 270 and 220<!--> <!-->nm, which is in agreement with experimental spectra reported previously <span>[16]</span>.</p></div>","PeriodicalId":16419,"journal":{"name":"Journal of Molecular Structure-theochem","volume":"960 1","pages":"Pages 51-56"},"PeriodicalIF":0.0000,"publicationDate":"2010-11-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://sci-hub-pdf.com/10.1016/j.theochem.2010.08.024","citationCount":"14","resultStr":"{\"title\":\"UV electronic excitations in acidic sugars\",\"authors\":\"A. Racaud , A.R. Allouche , R. Antoine , J. Lemoine , P. Dugourd\",\"doi\":\"10.1016/j.theochem.2010.08.024\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>We report a theoretical work on the electronic excitation spectrum of two heparins like disaccharides. Time dependent density functional theory (TD-DFT) calculated spectra for these sulfated and carboxylated disaccharides are presented. The orbitals involved in the observed electronic excitations are analyzed. <em>ππ</em>∗ excitations involving the acidic functions lead to a strong optical absorption of these compounds between 270 and 220<!--> <!-->nm, which is in agreement with experimental spectra reported previously <span>[16]</span>.</p></div>\",\"PeriodicalId\":16419,\"journal\":{\"name\":\"Journal of Molecular Structure-theochem\",\"volume\":\"960 1\",\"pages\":\"Pages 51-56\"},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2010-11-30\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://sci-hub-pdf.com/10.1016/j.theochem.2010.08.024\",\"citationCount\":\"14\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Molecular Structure-theochem\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0166128010005440\",\"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/S0166128010005440","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
We report a theoretical work on the electronic excitation spectrum of two heparins like disaccharides. Time dependent density functional theory (TD-DFT) calculated spectra for these sulfated and carboxylated disaccharides are presented. The orbitals involved in the observed electronic excitations are analyzed. ππ∗ excitations involving the acidic functions lead to a strong optical absorption of these compounds between 270 and 220 nm, which is in agreement with experimental spectra reported previously [16].
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