期刊
CHEMICAL PHYSICS
卷 310, 期 1-3, 页码 109-122出版社
ELSEVIER
DOI: 10.1016/j.chemphys.2004.10.029
关键词
calix[4]arenes; conformational equilibrium; zinc complex; DFT
High level DFT was applied to study structure and conformational equilibrium of amino and mercaptocalix[4]arenes possessing methylene groups or sulfur atoms at their four junctions. All the calculations point to cone and 1,3-alternate as the most stable conformers for sulfur and methylene bridged compounds, respectively. The presence of four sulfur atoms in place of the methylene bridges can lead to novel features in the complexation with transition metals. The host-guest 1:1 complexes between Zn2+ and each conformer of tetraaminothiacalix[4]arene were also investigated at the same DFT level. The four nitrogens of amino groups play a dominant role in the interaction with Zn2+ via distorted tetrahedral coordination for 1,3-alternate, or distorted square planar for partial cone and 1,2-alternate. On the other hand, the 2:1 complexes with cone show that the sulfur bridges can also bind Zn2+ and contribute to form two sets of five-membered chelated rings with two N donor atoms. (C) 2004 Elsevier B.V. All rights reserved.
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