Please use this identifier to cite or link to this item: https://scidar.kg.ac.rs/handle/123456789/10685
Full metadata record
DC FieldValueLanguage
dc.rights.licenseBY-NC-ND-
dc.contributor.authorĆoćić, Dušan-
dc.contributor.authorSiegl S.-
dc.contributor.authorManaa A.-
dc.contributor.authorBegel S.-
dc.contributor.authorHubbard C.-
dc.contributor.authorPuchta, Ralph-
dc.date.accessioned2021-04-20T16:23:57Z-
dc.date.available2021-04-20T16:23:57Z-
dc.date.issued2020-
dc.identifier.issn1998-9539-
dc.identifier.urihttps://scidar.kg.ac.rs/handle/123456789/10685-
dc.description.abstract© ISUCT Publishing. The two isomeric cryptands 1 (N,N’-bis(2,2’-bioxazole-5,5’-dimethyl)-2,2’-bioxazole-5,5’-bis(methylamine)) and 2 (N,N’-bis(2,2’-bioxazole-4,4’-dimethyl)-2,2’-bioxazole-4,4’-bis(methylamine)) were investigated by DFT-calculations (RB3LYP/LANL2DZp). Based on these structures and energies we have determined with model equations and by structural comparison with solvent complexes ([M(Furan)n ]m+, [M(Pyridine)n]m+ and [M(NH3)n]m+) the ion selectivity of 1 and 2. 1 exhibits preferences for the sodium cation and the calcium dication, nearly equally with the strontium dication. Therefore, 1 has a cavity comparable to [phen.phen.phen]. In contrast, cryptand 2, although it also shows a preference for the third-row sodium cation, for the third-row alkaline earth cation Mg2+. Therefore, the cavity size must be similar to that of Bühl’s cryptand dodeka(ethylene)octamine and [2.1.1]. We attribute this difference in selectivity to the longer Mm+-N-interactions in 2 compared to Mm+-O-interactions in 1.-
dc.rightsopenAccess-
dc.rights.urihttps://creativecommons.org/licenses/by-nc-nd/4.0/-
dc.sourceMacroheterocycles-
dc.titleHost-guest complexes of two isomeric 2,2’-bioxazole based {2}-lehn-type cryptands. Prediction of ion selectivity by quantum chemical calculations. Part XIV-
dc.typearticle-
dc.identifier.doi10.6060/mhc200603p-
dc.identifier.scopus2-s2.0-85097315431-
Appears in Collections:Faculty of Science, Kragujevac

Page views(s)

143

Downloads(s)

12

Files in This Item:
File Description SizeFormat 
10.6060-mhc200603p.pdf2.06 MBAdobe PDFThumbnail
View/Open


This item is licensed under a Creative Commons License Creative Commons