{"title":"达卡巴嗪的一些互变异构体的DFT研究","authors":"L. Türker","doi":"10.34198/ejcs.9123.4762","DOIUrl":null,"url":null,"abstract":"The present study considers some of dacarbazine tautomers having resulted from 1,3- and 1,5-proton migration. Density functional approach has been adopted at the level of B3LYP/6-311++G(d,p) in order to obtain various geometrical, physicochemical, spectral and quantum chemical properties of the tautomers of concern. Also local aromaticity of the imidazole ring in some of the tautomers having 6π-electrons has 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":"2022-09-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Some Tautomers of Dacarbazine - A DFT Study\",\"authors\":\"L. Türker\",\"doi\":\"10.34198/ejcs.9123.4762\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"The present study considers some of dacarbazine tautomers having resulted from 1,3- and 1,5-proton migration. Density functional approach has been adopted at the level of B3LYP/6-311++G(d,p) in order to obtain various geometrical, physicochemical, spectral and quantum chemical properties of the tautomers of concern. Also local aromaticity of the imidazole ring in some of the tautomers having 6π-electrons has 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\":\"2022-09-28\",\"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.9123.4762\",\"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.9123.4762","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
The present study considers some of dacarbazine tautomers having resulted from 1,3- and 1,5-proton migration. Density functional approach has been adopted at the level of B3LYP/6-311++G(d,p) in order to obtain various geometrical, physicochemical, spectral and quantum chemical properties of the tautomers of concern. Also local aromaticity of the imidazole ring in some of the tautomers having 6π-electrons has been obtained by calculating the nucleolus independent chemical shift values.
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