Substituted carboxylate and dipyridyl assisted Cd(II) coordination network: structural elucidation, photoluminescence, TGA, and DFT interpretation.

A new Cd(II) derivative, [Cd(2-Hstp)(Hbipy)2] (<bold>1</bold>), was obtained hydrothermally by the combination of Cd(NO3)2·4H2O as metal salt, the flexible aromatic carboxylate, 2-sulfoterephthalic acid (2-<bold>stp</bold>), and the N-donor ancillary ligand, 4,4′-bipyridine (<bold>bipy</bold>), as organic linker. Single crystal X-ray diffraction analysis revealed the molecular structure of the complex, in which the Cd(II) atoms show a distorted octahedral geometry. In the asymmetric unit, both the carboxylate and the N-donor connector bridge pairs of cadmium ions; this ultimately leads to the formation of a set of undulated sheets formed by fused rings comprising six cadmium centers, two bipy, and four 2-stp ligands. Considering each complex as a node, the supramolecular structure can be seen as a 6-c uninodal net of the type <bold>pcu</bold>, with point symbol {412.63} and vertex symbol [4.4.4.4.4.4.4.4.4.4.4.4.*.*.*]. The Cd(II) derivative endowed the material with moderate luminescent properties. Finally, the molecular geometry of <bold>1</bold> has been studied by DFT computation applying the B3LYP/def2-SVP level of theory. [ABSTRACT FROM AUTHOR]