Приказ основних података о документу
Supporting material for: "Charge assisted assembly of zwitterionic pyridone hydrates"
dc.creator | Mašulović, Aleksandra D. | |
dc.creator | Lađarević, Jelena M. | |
dc.creator | Radovanović, Lidija D. | |
dc.creator | Vitnik, Željko | |
dc.creator | Vitnik, Vesna | |
dc.creator | Rogan, Jelena R. | |
dc.creator | Mijin, Dušan | |
dc.date.accessioned | 2021-04-27T10:29:18Z | |
dc.date.available | 2021-04-27T10:29:18Z | |
dc.date.issued | 2021 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/4508 | |
dc.description.abstract | Fig. 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.iso | en | sr |
dc.publisher | Elsevier | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200026/RS// | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200135/RS// | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/inst-2020/200287/RS// | sr |
dc.relation.isreferencedby | https://doi.org/10.1016/j.molstruc.2021.130419 | |
dc.relation.isreferencedby | https://cer.ihtm.bg.ac.rs/handle/123456789/4506 | |
dc.relation.isreferencedby | https://cer.ihtm.bg.ac.rs/handle/123456789/4507 | |
dc.rights | openAccess | sr |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | |
dc.source | Journal of Molecular Structure | sr |
dc.subject | Computational chemistry | sr |
dc.subject | Hydrates | sr |
dc.subject | Pyridone | sr |
dc.subject | Stacking interactions | sr |
dc.subject | Zwitterions | sr |
dc.subject | Molecules | sr |
dc.subject | Network layers | sr |
dc.subject | Crystals structures | sr |
dc.subject | Pyridinium | sr |
dc.subject | Stacking interaction | sr |
dc.subject | Synthesised | sr |
dc.subject | Water molecule | sr |
dc.subject | Water tetramers | sr |
dc.subject | Zwitterion | sr |
dc.subject | Zwitterionic forms | sr |
dc.subject | Zwitterionics | sr |
dc.subject | Hydration | sr |
dc.title | Supporting material for: "Charge assisted assembly of zwitterionic pyridone hydrates" | sr |
dc.type | dataset | sr |
dc.rights.license | BY | sr |
dcterms.abstract | Машуловић, Aлександра Д.; Мијин, Душан; Витник, Весна; Витник, Жељко; Радовановић, Лидија Д.; Лађаревић, Јелена М.; Роган, Јелена Р.; | |
dc.description.other | This 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.other | The published version of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/4506] | |
dc.description.other | The peer-reviewed version of the article: [https://cer.ihtm.bg.ac.rs/handle/123456789/4507] | |
dc.description.other | Related crystallographic data (CCDC 2057269): [https://cer.ihtm.bg.ac.rs/handle/123456789/4509] | |
dc.description.other | Related crystallographic data (CCDC 2057270): [https://cer.ihtm.bg.ac.rs/handle/123456789/4510] | |
dc.identifier.rcub | https://hdl.handle.net/21.15107/rcub_cer_4508 | |
dc.identifier.fulltext | https://cer.ihtm.bg.ac.rs/bitstream/id/20018/si4506-1-1-s2-0-S0022286021005524-mmc2.pdf | |
dc.type.version | publishedVersion | sr |