{"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":"40 1","pages":""},"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}
引用次数: 0
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.
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