期刊
CHEMICAL PHYSICS
卷 320, 期 2-3, 页码 193-206出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2005.07.024
关键词
thiacalix[4]arenes; metal complex; complexation ability; AM1 calculations; liquid-liquid extraction
A comparative study on Zn2+ and Cu2+ complexes of the novel comround 5,11,17,23-tetra-tert-butyl-25,27-bis{[4-(methoxycarbonyl)phenyl]methoxyl}-2,8,14,20-tetrathiacalix[4]arene, that possesses potential as a core unit for the construction of molecular receptors, is presented using semiempirical AMI calculation. The possible structures of each metal complex and their corresponding energetic data are compared with the parent 5,11,17,2 3 -tetra- ter t-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-bisf[4-(methoxycarbonyl)phenyl]methoxyl-2,8,14,20-tetrathiacalix[4]arene presents lower complexation ability when compared with the 5,11,17,2 3 -tetra- tert-butyl 2,8,14,20-tetrathiacalix[4]arene. The results of liquid-liquid extraction e:experiments of the thiacalix[4]arenes are in good agreement with the theoretical calculations. (c) 2005 Elsevier B.V. All rights reserved.
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