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Magnetic response and its relation to the keto-enol tautomerism of 3,3′-(1,4-phenylene)bis(pentane-2,4-dione): Experimental and theoretical insights

dc.contributor.authorLancheros A.
dc.contributor.authorZarate X.
dc.contributor.authorSchott E.
dc.date.accessioned2020-09-02T22:21:13Z
dc.date.available2020-09-02T22:21:13Z
dc.date.issued2020
dc.identifier10.1002/qua.26360
dc.identifier.issn00207608
dc.identifier.urihttps://hdl.handle.net/20.500.12728/5036
dc.descriptionA direct correlation between aromaticity and the thermodynamic stability in the tautomeric equilibrium of 3,3′-(1,4-phenylene)bis(pentane-2,4-dione) is studied using experimental methods and theoretical approaches. According to the results, the most abundant tautomer corresponds to the bis-β-keto-enol tautomer when conditions such as temperature, solvent polarity, and pH are deliberately changed. Theoretical results of aromaticity analysis showed good concordance with the experimental results, using rigorous computations such as induced magnetic field (Bind) and free of in-plane component NICS (FIPC-NICS). © 2020 Wiley Periodicals LLC
dc.language.isoen
dc.publisherJohn Wiley and Sons Inc.
dc.subjectaromaticity
dc.subjectinduced magnetic fields
dc.subjecttautomerism
dc.subjectSolvents
dc.subjectExperimental methods
dc.subjectIn-plane components
dc.subjectInduced magnetic fields
dc.subjectKeto-enol tautomerism
dc.subjectMagnetic response
dc.subjectSolvent polarity
dc.subjectTautomeric equilibria
dc.subjectTheoretical approach
dc.subjectParaffins
dc.titleMagnetic response and its relation to the keto-enol tautomerism of 3,3′-(1,4-phenylene)bis(pentane-2,4-dione): Experimental and theoretical insights
dc.typeArticle


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