Synthesis, Crystal Structure, Photophysical Properties, and DFT Calculations of a Bis(tetrathia-calix[4]arene) Tetracadmium Complex Academic Article uri icon


  • Thiacalix[4]arenes are a unique family of polydentate ligands that offer a combination of four soft sulfur atoms together with four hard phenol oxygen atoms for binding to metal ions. In this study, the tetranuclear cadmium (II) complex Cd4II (tca)21. 5CH2Cl2 (tca4- = tetra-anionic p-tert-butylthiacalix[4]arene) (1) was synthesized by reaction of a deprotonated p-tert-butylthiacalix[4]arene and various CdII salts. The structure of 1 was established by single crystal X-ray diffraction analysis. The neutral complex 1 contains a square arrangement of four cadmium (II) ions sandwiched between two tca4- ligands that have a 'cone' conformation similar to that of the free ligand. The absorption and emission properties of the free ligand H4tca and complex 1 have been recorded and explained by DFT calculations of the molecular orbitals and electronic transitions between them. 2010 Springer Science+Business Media, LLC.

published proceedings


author list (cited authors)

  • Fu, M., Rangel, N. L., Adams, R. D., & Seminario, J. M.

citation count

  • 14

complete list of authors

  • Fu, Ming-Lai||Rangel, Norma L||Adams, Richard D||Seminario, Jorge M

publication date

  • December 2010