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Thermal stability, low gap energy and high Temperature order–disorder Phase Transition in Hybrid Material: [N (CH 3 ) 4 ] 2 PdCl 4
Author(s) -
Dakhlaoui I.,
Karoui K.,
Jomni F.
Publication year - 2020
Publication title -
applied organometallic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.53
H-Index - 71
eISSN - 1099-0739
pISSN - 0268-2605
DOI - 10.1002/aoc.5545
Subject(s) - chemistry , raman spectroscopy , raman scattering , band gap , thermal stability , density functional theory , phase transition , palladium , phase (matter) , crystal structure , crystal (programming language) , analytical chemistry (journal) , spectral line , crystallography , thermodynamics , computational chemistry , condensed matter physics , optics , organic chemistry , programming language , physics , astronomy , computer science , catalysis
The crystal compound [N (CH 3 ) 4 ] 2 PdCl 4 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.