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

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]center dot 6H(2)O, 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 horizontal ellipsis Cl/Cl horizontal ellipsis H (38.9%), H horizontal ellipsis H (13.9%), and Cd horizontal ellipsis Cl/Cl horizontal ellipsis 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.

Automated summary

The study reports a novel cadmium complex with chemical preparation, crystal structure, Hirshfeld surface analysis, and spectroscopic characterization. The analysis revealed the main interactions governing the crystal packing of the structure. SEM/EDX and XRD confirmed crystallinity, FT-IR and DFT showed correlation between experimental and theoretical wavenumbers, and HOMO-LUMO energy gap predicted electric conductivity. TGA/DTA analysis indicated stability up to 380 K.