Comparative study on the transition metal complexes of a novel thiacalix[4]arene derivative |
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Authors: | A. Suwattanamala, D. Appelhans, M. Wenzel, K. Gloe, A.L. Magalh es,J.A.N.F. Gomes |
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Affiliation: | aREQUIMTE, Departamento de Química, Faculdade de Ciências, Universidade do Porto, Rua do Campo Alegre, 687, 4169-007 Porto, Portugal bLeibniz Institute of Polymer Research Dresden, Hohe Strasse 6, 01069 Dresden, Germany cInstitute of Inorganic Chemistry, TU Dresden, 01062 Dresden, Germany |
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Abstract: | A comparative study on Zn2+ and Cu2+ complexes of the novel compound 5,11,17,23-tetra-tert-butyl-25,27-bis{[4-(methoxycarbonyl)phenyl]methoxy}-2,8,14,20-tetrathiacalix[4]arene, that possesses potential as a core unit for the construction of molecular receptors, is presented using semiempirical AM1 calculation. The possible structures of each metal complex and their corresponding energetic data are compared with the parent 5,11,17,23-tetra-tert-butyl-2,8,14,20-tetrathiacalix[4]arene. The complexation ability of both thiacalix[4]arenes towards the two metal ions is discussed on the basis of binding energies. Both thiacalix[4]arene 1:1 complexes show higher complexation ability towards Cu2+. However, 5,11,17,23-tetra-tert-butyl-25,27-bis{[4-(methoxycarbonyl)phenyl]methoxy}-2,8,14,20-tetrathiacalix[4]arene presents lower complexation ability when compared with the 5,11,17,23-tetra-tert-butyl-2,8,14,20-tetrathiacalix[4]arene. The results of liquid–liquid extraction experiments of the thiacalix[4]arenes are in good agreement with the theoretical calculations. |
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Keywords: | Thiacalix[4]arenes Metal complex Complexation ability AM1 calculations Liquid–liquid extraction |
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