{"title":"补骨脂素的单甲氧基异构体- DFT治疗","authors":"L. Türker","doi":"10.34198/ejcs.8222.175192","DOIUrl":null,"url":null,"abstract":"The present study considers psoralen isomers having a methoxy substituent at different positions of the psoralen backbone. Density functional approach has been adopted at the level of B3LYP/6-311++G(d,p) to obtain various geometrical, physicochemical, spectral and quantum chemical properties of the isomers of concern including bergapten and xanthotoxin. Also local aromaticities of the benzenoid and furanoid rings have been obtained by calculating the nucleolus independent chemical shift values.","PeriodicalId":11449,"journal":{"name":"Earthline Journal of Chemical Sciences","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2022-07-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Monomethoxy Isomers of Psoralen - DFT Treatment\",\"authors\":\"L. Türker\",\"doi\":\"10.34198/ejcs.8222.175192\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The present study considers psoralen isomers having a methoxy substituent at different positions of the psoralen backbone. Density functional approach has been adopted at the level of B3LYP/6-311++G(d,p) to obtain various geometrical, physicochemical, spectral and quantum chemical properties of the isomers of concern including bergapten and xanthotoxin. Also local aromaticities of the benzenoid and furanoid rings have been obtained by calculating the nucleolus independent chemical shift values.\",\"PeriodicalId\":11449,\"journal\":{\"name\":\"Earthline Journal of Chemical Sciences\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2022-07-15\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Earthline Journal of Chemical Sciences\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.34198/ejcs.8222.175192\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Earthline Journal of Chemical Sciences","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.34198/ejcs.8222.175192","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
The present study considers psoralen isomers having a methoxy substituent at different positions of the psoralen backbone. Density functional approach has been adopted at the level of B3LYP/6-311++G(d,p) to obtain various geometrical, physicochemical, spectral and quantum chemical properties of the isomers of concern including bergapten and xanthotoxin. Also local aromaticities of the benzenoid and furanoid rings have been obtained by calculating the nucleolus independent chemical shift values.
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