Thermal stability,low gap energy and high Temperature order–disorder Phase Transition in Hybrid Material: [N (CH3)4]2PdCl4

The crystal compound N (CH₃)₄]₂PdCl₄ was crystallized in the orthogonal system and the space group is P4/mmm and the refined unit cell parameters are a = b = 8.831 Å, c = 11.415 Å. The structure, vibrational spectra and optical properties have been investigated. DSC studies indicate the presence of two phase transitions at higher temperature which confirm the thermal stability of the palladium-based compound. These transitions have been studied by Raman scattering on single crystals as a function of temperature which confirmed their nature. The assignment of the observed bands is discussed based in the theoretical calculated frequencies by the density functional theory (DFT) method using B3LYP/LanL2DZ basis in the GAUSSIAN-09 package of programs. The optical properties in the UV–visible region have been deduced and the energy gap has been determined which is equal to 3.11 eV.