A 2D open-framework cadmium(II) complex templated by 1,4-bis(3-aminopropyl)piperazine: crystal structure, optical properties, theoretical and biological study

A new open-framework cadmium(II) complex (C 10 N 4 H 28 )[Cd 3 Cl 10 (H 2 O)]·H 2 O was synthesized and characterized by single-crystal X-ray diffraction. The examination of the structure shows that its atomic arrangement can be described by a covalent layered structure propagating according to the plan [101], constituted by the repetition of a motive of general formula [Cd 6 Cl 20 (H 2 O)] 8− . Organic groups occupy the interlayer space by establishing hydrogen bonds essentially of N–H···Cl nature. The intermolecular interactions were examined using Hirshfeld surfaces by investigating the derived 2D fingerprint plots and enrichment ratios. The IR spectrum of the title compound was analyzed based on literature data. The optical study was investigated by UV–Vis absorption and photoluminescence. In addition to the experimental data, computational investigations such as optimization, simulating the FT-IR spectrum, UV–visible and frontier orbital analysis of the compound were made with the Hartree–Fock method at the SDD basis set. The molecular electrostatic potential was made to evaluate reactive sites for electrophilic and nucleophilic attack for the title compound. The results from the natural bond orbital analysis were analyzed in terms of hybridization of the atoms and the electronic structure of the compound. Thermal analysis showed the decomposition of the compound at 175 °C. Graphical abstract