Begel S, Puchta R, van Eldik R (2014)
Publication Type: Journal article
Publication year: 2014
Book Volume: 20
Article Number: 2200
Journal Issue: 4
DOI: 10.1007/s00894-014-2200-1
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. © Springer-Verlag 2014.
APA:
Begel, S., Puchta, R., & van Eldik, R. (2014). Host-guest complexes of calix[4]tubes - Prediction of ion selectivity by quantum chemical calculations VI. Journal of Molecular Modeling, 20(4). https://doi.org/10.1007/s00894-014-2200-1
MLA:
Begel, Svetlana, Ralph Puchta, and Rudi van Eldik. "Host-guest complexes of calix[4]tubes - Prediction of ion selectivity by quantum chemical calculations VI." Journal of Molecular Modeling 20.4 (2014).
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