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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.accessioned2021-04-27T10:29:18Z
dc.date.available2021-04-27T10:29:18Z
dc.date.issued2021
dc.identifier.urihttps://cer.ihtm.bg.ac.rs/handle/123456789/4508
dc.description.abstractFig. S1 Optimized geometry forms of compound 1 without (1a, 1b, 1c) and with water molecules (1d ,1e, 1f). Table S1 Optimized geometry forms of compound 1·2H2O in comparison with experimental data. Fig. S2 Optimized geometry forms of compound 2 without (2a, 2b, 2c) and with water molecules (2d, 2e, 2f). Table S2 Optimized geometry forms of compound 2·4H2O in comparison with experimental data. Fig. S3 NBO charges of 1a and 1b forms of the compound 1. Table S3 NBO charge of 1a and 1b forms of the compound 1. Fig. S4 The structural segment of 1·2H2O containing water molecule W2. Fig. S5 The structural segment of 2·4H2O containing interlayer water molecule W4. Fig. S6 Hirshfeld surface analysis of 1 without (a) and with (b) zwitterion-water interactions included. Fig. S7 Hirshfeld surface analysis of 2 without (a) and with (b) zwitterion-water interactions included. Fig. S8 Comparable PES study of 1 and 2 with biphenyl. Fig S9. Optimized geometry forms affected by crystal network of compounds 1·2H2O and 2·4H2O. Table S4 Optimized geometry forms of compound 1·2H2O in comparison with experimental data. Table S5 Optimized geometry forms of compound 2·4H2O in comparison with experimental data.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.isreferencedbyhttps://doi.org/10.1016/j.molstruc.2021.130419
dc.relation.isreferencedbyhttps://cer.ihtm.bg.ac.rs/handle/123456789/4506
dc.relation.isreferencedbyhttps://cer.ihtm.bg.ac.rs/handle/123456789/4507
dc.rightsopenAccesssr
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.titleSupporting material for: "Charge assisted assembly of zwitterionic pyridone hydrates"sr
dc.typedatasetsr
dc.rights.licenseBYsr
dcterms.abstractМашуловић, Aлександра Д.; Мијин, Душан; Витник, Весна; Витник, Жељко; Радовановић, Лидија Д.; Лађаревић, Јелена М.; Роган, Јелена Р.;
dc.description.otherThis is the supplementary material for: 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 of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/4506]
dc.description.otherThe peer-reviewed version of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/4507]
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.fulltexthttp://cer.ihtm.bg.ac.rs/bitstream/id/20018/si4506-1-1-s2-0-S0022286021005524-mmc2.pdf
dc.type.versionpublishedVersionsr


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