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