Synthesis, Crystal Structure, Photophysical Properties, and DFT Calculations of a Bis(tetrathia-calix[4]arene) Tetracadmium Complex |
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| Authors: | Ming-Lai Fu Norma L. Rangel Richard D. Adams Jorge M. Seminario |
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| Affiliation: | (1) Department of Chemistry and Biochemistry, University of South Carolina, Columbia, SC 29208, USA;(2) Department of Chemical Engineering, Materials Science and Engineering Program, Department of Electrical and Computer Engineering, Texas A&M University, College Station, TX 77843, USA; |
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| Abstract: | Abstract 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)2·1.5CH2Cl2 (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. |
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