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Isomerization and aggregation of 2-(2-(2-hydroxy-4-nitrophenyl)hydrazono)-1-phenylbutane-1,3-dione: Recent evidences from theory and experiment

Hristova, Silvia ; Kamounah, Fadhil S. ; Crochet, Aurelien ; Hansen, Poul Erik ; Fromm, Katharina M. ; Nedeltcheva, Daniela ; Antonov, Liudmil

In: Journal of Molecular Liquids, 2019, vol. 283, p. 242–248

The title compound potentially can exist as four isomers in solution. Recently Lycka has proposed a protocol for distinguishing two of them based on 15N NMR. This approach has been confirmed theoretically, in the current study, and further developed into a logical scheme that allows the existence of each of the isomers to be proven in solution. The experimental data, obtained by NMR and... Mehr

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    Titel
    • Isomerization and aggregation of 2-(2-(2-hydroxy-4-nitrophenyl)hydrazono)-1-phenylbutane-1,3-dione: Recent evidences from theory and experiment
    Autor
    • Hristova, Silvia. Institute of Organic Chemistry with Centre of Phytochemistry, Bulgarian Academy of Sciences, Sofia, Bulgaria
    • Kamounah, Fadhil S.. Department of Chemistry, University of Copenhagen, Denmark - Department of Science and Environment, Roskilde University, Denmark
    • Crochet, Aurelien. Department of Chemistry, University of Fribourg, Switzerland
    • Hansen, Poul Erik. Department of Science and Environment, Roskilde University, Denmark
    • Fromm, Katharina M.. Department of Chemistry, University of Fribourg, Switzerland
    • Nedeltcheva, Daniela. Institute of Organic Chemistry with Centre of Phytochemistry, Bulgarian Academy of Sciences, Sofia, Bulgaria
    • Antonov, Liudmil. Institute of Organic Chemistry with Centre of Phytochemistry, Bulgarian Academy of Sciences, Sofia, Bulgaria
    Dokumententyp
    • Postprint
    Erscheinungsjahr
    • 2019-06-01
    Klassifikation
    • Chemie
    OAI-PMH-ID
    • oai:doc.rero.ch:20190627104243-WR
    Einreichung-ID
    • 20190627104243-WR
    Summary
    The title compound potentially can exist as four isomers in solution. Recently Lycka has proposed a protocol for distinguishing two of them based on 15N NMR. This approach has been confirmed theoretically, in the current study, and further developed into a logical scheme that allows the existence of each of the isomers to be proven in solution. The experimental data, obtained by NMR and UV–Vis spectroscopy, have shown that the studied compound exists as a mixture of two solvent stabilized isomers in diluted solutions of dimethyl sulfoxide. However, the concentration effect also plays a substantial role allowing formation of linear aggregates as the X-ray analysis and theoretical calculations show.