SYNTHESIS, STRUCTURAL CHARACTERIZATION, cis–trans ISOMERISM, AND DFT STUDIES ON cis-BIS(N,N-DI-METHYL-N′-BENZOYLTHIOUREATO) PALLADIUM(II)

Abstract

The cis-[Pd(L-κS,O)2] complex is synthesized by the addition of N,N-dimethyl-N′-benzoylthiourea (HL) to $$\text{PdCl}_{4}^{2-}$$ in an acetonitrile:water mixture. The complex is characterized by the elemental analysis and NMR spectroscopy. The single crystal X-ray diffraction analysis shows that the complex crystallizes in the monoclinic P21/c space group, with Pd(II) being bonded in a six-membered chelate. Irradiation of an acetonitrile solution of cis-[Pd(L-κS,O)2] with visible light produces a geometric trans-[Pd(L-κS,O)2] isomer that undergoes a thermal reversion in the absence of light. The relative energies, electronic absorption spectra, and electron density distribution for the cis-[Pd(L-κS,O)2] and trans-[Pd(L-κS,O)2] complexes are calculated using the density functional calculations (DFT) at the B3LYP/CEP31-G level of theory.