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Aromaticity of the most stable adenine and purine tautomers in terms of Hückel's 4N+2 principle

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dc.abstract.en<p>Electron structures of the fused rings in 7H and 9H tautomers of purine and adenine follow the 4N + 2 rule; the values of pEDA, HOMA, NICS and FLU indices document their aromatic character. In the 1H and 3H tautomers, these rings contain five or seven π electrons, hence they do not follow this rule and consequently exhibit lower aromaticity. This also applies to the aromaticity of whole molecules.</p>
dc.affiliationUniwersytet Warszawski
dc.contributor.authorJezuita, Anna Ewa
dc.contributor.authorSzatyłowicz, Halina
dc.contributor.authorMarek, Paulina H.
dc.contributor.authorKrygowski, Tadeusz
dc.date.accessioned2024-01-24T16:56:20Z
dc.date.available2024-01-24T16:56:20Z
dc.date.issued2019
dc.description.financeNie dotyczy
dc.description.number35
dc.description.volume75
dc.identifier.doi10.1016/J.TET.2019.130474
dc.identifier.issn0040-4020
dc.identifier.urihttps://repozytorium.uw.edu.pl//handle/item/101140
dc.identifier.weblinkhttps://www.sciencedirect.com/science/article/pii/S0040402019307975
dc.languageeng
dc.pbn.affiliationchemical sciences
dc.relation.ispartofTetrahedron
dc.relation.pagesart.no. 130474
dc.rightsClosedAccess
dc.sciencecloudnosend
dc.subject.enAdenine
dc.subject.enPurine
dc.subject.enAromaticity
dc.subject.enHückel rule
dc.subject.enTautomer
dc.titleAromaticity of the most stable adenine and purine tautomers in terms of Hückel's 4N+2 principle
dc.typeJournalArticle
dspace.entity.typePublication