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

Authors

ALIREZA AKBARI
ZAHRA ALINIA

DOI

10.3906/kim-1207-74

Abstract

The 4-((E)-(2-((E)-2, 4-dihydroxybenzylideneamino) ethylimino) methyl) benzene-1,3-diol tetradentate ligand, H_2L, reacted with PdCl_2 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 \lambda_{max}, were determined using DFT (PW91) method. The absorption wavelengths were compared with the experimental data.

Keywords

Salen, Schiff bases, palladium(II), thermogravimetric, DFT

First Page

867

Last Page

878

Recommended Citation

AKBARI, ALIREZA and ALINIA, ZAHRA (2013) "Synthesis, characterization, and DFT calculation of a Pd(II) Schiff base complex," Turkish Journal of Chemistry: Vol. 37: No. 6, Article 2. https://doi.org/10.3906/kim-1207-74
Available at: https://journals.tubitak.gov.tr/chem/vol37/iss6/2