Synthesis, characterization, and DFT calculation of a Pd(II) Schiff base complex

Authors : Alireza AKBARI, Zahra ALINIA

Pages : 867-878

Doi:10.3906/kim-1207-74

View : 24 | Download : 12

Publication Date : 0000-00-00

Article Type : Research Paper

Abstract :The 4-insert ignore into journalissuearticles values(insert ignore into journalissuearticles values(E);-insert ignore into journalissuearticles values(2-insert ignore into journalissuearticles values(insert ignore into journalissuearticles values(E);-2, 4-dihydroxybenzylideneamino); ethylimino); methyl); benzene-1,3-diol tetradentate ligand, H2L, reacted with PdCl2 to produce the related complex. The complex was characterized by elemental analysis, infrared and electronic spectroscopy, thermogravimetric study, and molar conductance. Furthermore, the fully optimized geometries were calculated using the ADF 2009.01 package. Comparison between the calculated and experimental results covering molecular structures, assignment of fundamental vibrational modes, and thermodynamic properties were investigated. The optimized molecular geometries were compared with the experimental data obtained from X-ray data of a similar complex, which indicated that the theoretical results agree with the corresponding experimental values. The UV-Vis spectrum of the compound was also recorded and some properties, such as HOMO and LUMO energies and lmax, were determined using DFT insert ignore into journalissuearticles values(PW91); method. The absorption wavelengths were compared with the experimental data.
Keywords : Salen, Schiff bases, palladium II, thermogravimetric, DFT