Molecular modeling and molecular dynamics of a series of calixarene tetracarboxylic acids and tricarboxylic acid monoamides revealed that in an aqueous environment the phenolic oxygen atoms do not participate in the complexation of Ac3+. This observation led to the design and synthesis of new calixarene based ionophores, containing multiple glycine units, having an increased number of potential donor sites. Potentiometric titrations in methanol with La3+ as a non-radioactive model for Ac3+ indicated that, although the level of complexation is high for all ligands, a new calixarene derivative 5 is superior at pH < 4.
|Journal||Journal of the Chemical Society. Perkin transactions II|
|Publication status||Published - 1998|
Grote gansey, M. H. B., Grote Gansey, M. H. B., Verboom, W., van Veggel, F. C. J. M., Vetrogon, V., Arnaud-Neu, F., ... Reinhoudt, D. (1998). Model studies toward trivalent cation binding by appropriately functionalized calixarenes. Journal of the Chemical Society. Perkin transactions II, 1998(11), 2351-2360. https://doi.org/10.1039/a805950k