Synthesis, characterization and molecular structure of Pd(II) complex containing the methyl-hemiacetal form of isonicotinaldehyde

The paper presents a combined experimental and computational study of a new Pd(II) complex containing thiocyanate and pyridine hemiacetal ligands. The complex was studied by IR, 1H NMR, UV–Vis spectroscopy and X-ray crystallography. Electronic structure of the complex has been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of the complex have been calculated with the time-dependent DFT method and the UV–Vis spectrum has been discussed on this basis. The luminescence properties of the complex have been examined.

Graphical abstractThe combined experimental and computational study of new Pd(II) complex containing thiocyanate and pyridine hemiacetal ligands are presented. The complex was studied by IR, 1H NMR, UV–Vis spectroscopy and X-ray crystallography. The electronic structure of the complex has been calculated with the density functional theory (DFT) method. The spin-allowed electronic transitions of the complex have been calculated with the time-dependent DFT method and the UV–Vis spectrum has been discussed on this basis. The luminescence properties of the complex have been examined.Figure optionsDownload full-size imageDownload as PowerPoint slide