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dc.creatorMrđan, Gorana S.
dc.creatorMatijević, Borko M.
dc.creatorVastag, Gyongyi
dc.creatorBožić, Aleksandra R.
dc.creatorMarinković, Aleksandar
dc.creatorMilčić, Miloš
dc.creatorStojiljković, Ivana
dc.date.accessioned2021-03-10T14:22:41Z
dc.date.available2021-03-10T14:22:41Z
dc.date.issued2020
dc.identifier.issn2585-7290
dc.identifier.urihttp://TechnoRep.tmf.bg.ac.rs/handle/123456789/4497
dc.description.abstractCarbohydrazones are compounds that are increasingly studied due to their wide potential biological activity. Monocarbohydrazones (mCHs), as one of the carbohydrazone derivatives, so far have been poorly investigated. For a more detailed study, in this paper, eighteen compounds of monocarbohydrazones (eight known and ten newly synthesized derivatives) were synthesized and characterized using NMR and IR spectroscopy. As carbohydrazones show E/Z isomerization caused by the presence of the imino group, some of the synthesized mCHs are in the form of a mixture of these two isomers. The effects of specific and nonspecific solvent-solute interactions on the UV absorption maxima shifts were evaluated using linear free energy relationships principles, i.e., using Kamlet-Taft's and Catalan's models. For more information about interactions between dissolved substance and the surrounding medium, correlations have been made with Hansen's solubility parameters. The influence of the structure on the spectral behavior of the compounds tested was interpreted using Hammett's equation. Experimentally obtained physicochemical properties of mCHs were compared to and confirmed with computational methods that included TD-DFT calculations and MP2 geometry optimizations. Graphic abstracten
dc.publisherSpringer International Publishing Ag, Cham
dc.relationinfo:eu-repo/grantAgreement/MESTD/Basic Research (BR or ON)/172013/RS//
dc.rightsrestrictedAccess
dc.sourceChemical Papers
dc.subjectMonocarbohydrazonesen
dc.subjectSolvent interactionsen
dc.subjectSubstituent effectsen
dc.subjectMolecular geometry optimizationen
dc.subjectTDF calculationsen
dc.titleSynthesis, solvent interactions and computational study of monocarbohydrazonesen
dc.typearticle
dc.rights.licenseARR
dc.citation.epage2674
dc.citation.issue8
dc.citation.other74(8): 2653-2674
dc.citation.rankM23~
dc.citation.spage2653
dc.citation.volume74
dc.identifier.doi10.1007/s11696-020-01106-4
dc.identifier.rcubconv_6060
dc.identifier.scopus2-s2.0-85080871420
dc.identifier.wos000516389000002
dc.type.versionpublishedVersion


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