Synthesis, Crystal Structure, DFT Theoretical Calculationand Physico-Chemical Characterization of a New Complex Material (C6H8Cl2N2)2[Cd3Cl10]·6H2O

Abstract

The chemical preparation, crystal structure, Hirshfeld surface analysis and spectroscopic characterization of the novel cadmium (II) 2,5-dichloro-p-phenylendiaminium decachlorotricadmate(II) hexahydrate complex, (C6H8Cl2N2)2[Cd3Cl10]·6H2O, has been reported. The atomic arrangement can be described as built up by an anionic framework, formed by edge-sharing [CdCl6]2− octahedra in linear polymeric chains spreading along the a-axis, while the organic cations surround these latters. The inspection of the Hirshfeld surface analysis helps to discuss the strength of hydrogen bonds and to quantify the inter-contacts, which reveal that H…Cl/Cl…H (38.9%), H…H (13.9%), and Cd…Cl/Cl…Cd (12.4%) are the main interactions that govern the crystal packing of the studied structure. SEM/EDXwas carried out and the powder XRD confirmed the good crystallinity of the material. FT-IR and the DFT calculation reveal the good correlation between the experimental and the theoretical wavenumbers. The HOMO-LUMO energy gap was used to predict the electric conductivity of the compound. Finally, the thermal TGA/DTA analysis shows stability until 380 K.