ArticleJournal of molecular modeling2014
Host-guest complexes of calix[4]tubes--prediction of ion selectivity by quantum chemical calculations VI.
Article in Journal of molecular modeling, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 2 papers.
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2 citing papers in PubMed.
- Understanding Ring Puckering in Small Molecules and Cyclic Peptides.Journal of chemical information and modeling · 2021Article
- Theoretical assessment of calix[4]arene-N-β-ketoimine (n=1-4) derivatives: Conformational studies, optoelectronic, and sensing of CuJournal of molecular modeling · 2021Article
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3 authors.
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Abstract
The selectivity of the bis(calix[4]arene)tetraethylene abbreviated as calix[4]tube for the endohedral complexation of alkali and alkaline earth metal ions, was predicted on the basis of structures and complex formation energies computed with three different quantum chemical methods: DFT LANL2DZp)/LANL2DZp), PM3/SPASS, and PM6. A comparison with published X-ray structures demonstrated that the most reliable results were achieved applying DFT calculations. The complexation of K⁺ and Ba²⁺ is most favorable, followed by the encapsulation of Rb⁺ and Sr²⁺, respectively. The flexibility of the tube, described by the torsion angles associated with the ethylene linkages between the calix[4]arene units and phenyl rings intersecting the plane of the four methylene carbon atoms, also makes an important contribution to its selectivity. In general, the cavity size is similar to [2.2.2] and [N2N2N2], the cryptands with the largest cavities previously studied in our group applying a similar protocol.
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