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dc.creatorMašulović, Aleksandra D.
dc.creatorLađarević, Jelena M.
dc.creatorRadovanović, Lidija D.
dc.creatorVitnik, Željko
dc.creatorVitnik, Vesna
dc.creatorRogan, Jelena R.
dc.creatorMijin, Dušan
dc.date.accessioned2021-04-27T09:21:45Z
dc.date.available2023-04-07
dc.date.issued2021
dc.identifier.issn0022-2860
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/4507
dc.description.abstractTwo pyridone derivatives, bearing the pyridinium moiety (1), or dimethylpyridinium moiety (2), have been synthesized and their crystal structures have been determined. The compounds crystalize in hydrated zwitterionic forms with either two (1•2H2O) or four (2•4H2O) water molecules. The zwitterionic networks contain different types of water clusters, generated into channels, incorporating them into the network by sandwiching. The type of channel depends on the crystal lattice and the nature of non-covalent interactions established between zwitterions as well as the number of water molecules incorporated into the architecture. 1 affords tubes filled in with water channels formed by water tetramers, contrary to 2, which affords a layered network altering the zwitterionic layer and the layer formed by water tetramers and hexamers. A detailed study of intermolecular interactions of both crystal structures and a quantification of interaction energies has been performed using PIXEL lattice energy calculations, giving an insight to a quantitative evaluation of interactions through Coulombic, disperse, repulsion and polarization energies. The strongest pairwise, in both structures, is found to be a dipole–dipole interaction between oppositely charged heterocyclic rings. The differences in the crystal packings of these hydrates have been elucidated by the fingerplot analysis. The comparative studies between experimental and calculated (DFT) data of molecules 1•H2O and 2•4H2O for systems of different complexity are performed. Furthermore, correlations of experimental and calculated bond lengths and the simulation of compound solvation with the CPCM model are done.sr
dc.language.isoensr
dc.publisherElseviersr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS//sr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200135/RS//sr
dc.relationinfo:eu-repo/grantAgreement/MESTD/inst-2020/200287/RS//sr
dc.relation.isversionofhttps://doi.org/10.1016/j.molstruc.2021.130419
dc.relation.isversionofhttps://cer.ihtm.bg.ac.rs/handle/123456789/4506
dc.relation.isreferencedbyhttps://cer.ihtm.bg.ac.rs/handle/123456789/4508
dc.relation.isreferencedbyhttps://cer.ihtm.bg.ac.rs/handle/123456789/4509
dc.relation.isreferencedbyhttps://cer.ihtm.bg.ac.rs/handle/123456789/4510
dc.rightsembargoedAccesssr
dc.sourceJournal of Molecular Structuresr
dc.subjectComputational chemistrysr
dc.subjectHydratessr
dc.subjectPyridonesr
dc.subjectStacking interactionssr
dc.subjectZwitterionssr
dc.subjectMoleculessr
dc.subjectNetwork layerssr
dc.subjectCrystals structuressr
dc.subjectPyridiniumsr
dc.subjectStacking interactionsr
dc.subjectSynthesisedsr
dc.subjectWater moleculesr
dc.subjectWater tetramerssr
dc.subjectZwitterionsr
dc.subjectZwitterionic formssr
dc.subjectZwitterionicssr
dc.subjectHydrationsr
dc.titleCharge assisted assembly of zwitterionic pyridone hydratessr
dc.typearticlesr
dc.rights.licenseBY-NC-NDsr
dcterms.abstractМијин, Душан; Витник, Весна; Витник, Жељко; Радовановић, Лидија Д.; Лађаревић, Јелена М.; Машуловић, Aлександра Д.; Роган, Јелена Р.;
dc.citation.volume1237
dc.citation.spage130419
dc.citation.rankM22~
dc.description.otherThis is the peer-review version of the article: Mašulović, A. D., Lađarević, J. M., Radovanović, L. D., Vitnik, Ž. J., Vitnik, V. D., Rogan, J. R.,& Mijin, D. Ž. (2021). Charge assisted assembly of zwitterionic pyridone hydrates. Journal of Molecular Structure, Elsevier., 1237, 130419. [https://doi.org/10.1016/j.molstruc.2021.130419]
dc.description.otherThe published version: [https://cer.ihtm.bg.ac.rs/handle/123456789/4506]
dc.description.otherSupporting information: [https://cer.ihtm.bg.ac.rs/handle/123456789/4508]
dc.description.otherRelated crystallographic data (CCDC 2057269): [https://cer.ihtm.bg.ac.rs/handle/123456789/4509]
dc.description.otherRelated crystallographic data (CCDC 2057270): [https://cer.ihtm.bg.ac.rs/handle/123456789/4510]
dc.identifier.doi10.1016/j.molstruc.2021.130419
dc.identifier.scopus2-s2.0-85104288082
dc.type.versionacceptedVersionsr


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