A new 1-D polymeric chains of (C5H6ClN2)[CdCl3H2O].H2O perovskite: Synthesis, Structure, Physico-Chemical Characteristics, theoretical calculations, and biological effects

Abstract

A novel 1D polymeric chains material (C5H6ClN2)[CdCl3H2O].H2O perovskite was successfully synthesized with the use slow evaporation process. According to the single-crystal X-ray diffraction, the structure was deduced to crystallize in the monoclinic system (space group P21/n, no 14), with the cell parameters a = 17.8596 (9) Å, b = 7.5766 (2) Å, c = 18.2245 (9) Å, and β = 95.068 (4)◦. The crystal packing is composed of infinite polymeric chains of [CdCl3H2O] n�����n , that form with the organic cations layers parallel to the (10–1) plane and are held together by multiple H-bonds and Van der Waals interactions. The supramolecular assembly was also explored by the Hirshfeld surface study. The IR spectroscopic investigations were described to confirm the organic group’s existence and define the corresponding vibration modes. The optical study was also used to show the semiconducting behaviour of this compound, which showed relatively low gap energy 2.8 eV, promising for diverse applications especially in tandem solar cells. The Arrhenius relation may be used to explain the conductivity of the material. In addition, the graphs of Z’ and Z“ versus frequency were a perfect match to an equivalent circuit model, which was represented as a resistance linked in series with two parallel circuits (R//CPE). The chemical properties of the studied metal complex were investigated, and the properties of nonlinear optical effects (NLO) were also calculated. The molecular docking approach was utilized to determine the studied compound’s interactions with breast, lung, liver, and colon cancer proteins, which were then examined in detail with PLIP analysis. In contrast, the Swiss-ADME analysis was performed to examine its pharmacological properties. Pathogenic microorganisms like Klebsiella pneumoniae and Staphylococcus aureus were also used to test how well the cadmium complex and antibiotics work together.