X-ray structure and theoretical studies on a palladium(II) Schiff base complex

Abstract

Treatment of N,N′-bis(salicylidene)-1,2-cyclohexanediamine (H₂L) with PdCl₂ in the presence of triethylamine afforded [Pd(N₂O₂)]. Recrystallization in chloroform and acetonitrile (1 : 1) gave suitable crystals for X-ray crystallography. The solid-state structure shows that the environment around palladium is square planar. The structural parameters of the molecule obtained by density functional theory (DFT) calculation in the gas phase and by X-ray diffraction are compared. The Pd(II) Schiff base complex adopts planar geometry by DFT calculation. The coordination site structural parameters, which are obtained from geometry optimization calculation, are close to those from X-ray crystallographic data. The spectral properties such as vibrational frequencies, chemical shifts, electronic excitation and the natural bond orbital analyses of Pd(Salen) are calculated, analyzed and compared with experimental data.

Keywords:

• Palladium(II) complex
• Crystal structure
• Schiff base
• DFT calculation

Acknowledgements

Especial thanks to Rudi Van Eldik for his valuable contribution. We would like to thank the Chemistry Department of Erlangen University for Crystallography Analysis and the Payame Noor University (PNU) for financial support of this work.