Abstract
The behavior of a calixarene derivative – p–tert butyl calix[4]arene (TBC4) – as receptor for transition metals (Cr, Ni, Cd) has been investigated by density functional calculations. Particular attention has been paid to the energetics and the nature of the metal–TBC4 interactions. Our results predict, that TBC4 should be a good receptor for the extraction of Ni, due to the strong interactions between Ni and the cone-shaped part of the organic molecule in comparison with Cd and Cr.
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