Authors Suwattanamala, A. ; Appelhans, D. ; Wenzel, M. ; Gloe, K. ; Magalhaes, A.L.
Title Comparative study on the complexation ability of thiacalix[4]arene derivatives towards transition metal ions
Date 05.01.2006
Number 13155
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.
Publisher Chemical Physics
Wikidata Q109498242
Citation Chemical Physics 320 (2006) 193-206
Tags thiacalix[4]arenes metal complex complexation ability am1 calculations liquid–liquid extraction structural-analysis am1 parameters epithio groups zinc sulfur models thiacalixarenes coordination recognition dendrimers

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