Thallium pi-cation complexation by calix[4]tubes: Tl-205 NMR and X-ray evidence

Matthews, S.E., Rees, N.H., Felix, V., Drew, M.G.B. and Beer, P.D. (2003) Thallium pi-cation complexation by calix[4]tubes: Tl-205 NMR and X-ray evidence. Inorganic Chemistry, 42 (3). pp. 729-734. ISSN 0020-1669 doi: 10.1021/ic025884x

Abstract/Summary

Thallium cation complexation by calix[4]tubes has been investigated by a combination of (TI)-T-205, H-1 NMR and ES MS demonstrating the solution formation of a dithallium complex in which the cations are held in the calix[4]arene cavities. In addition, the structure of the complex has been determined in the solid state revealing the cations to be held exclusively by pi-cation interactions. Furthermore, this crystal structure has been used as the basis for molecular dynamics simulations to confirm that binding of the smaller K+ cation in the calix[4]tube cryptand like array occurs via the axial route featuring a g-cation intermediate.