Spectroscopic, structure, and DFT studies of cationic palladium(II) complexes with imidazole derivative ligands

Abstract

Two palladium(II) complexes with imidazole derivative ligands have been synthesized. The molecular structures of the complexes were determined by X-ray crystallography and their spectroscopic properties were studied. Based on the crystal structures, computational investigations were carried out to determine the electronic structures of the complexes. The electronic spectra were calculated with use of time-dependent DFT method, and the transitions were correlated with the molecular orbitals of the complexes. The emission of the complex with 1-methylimidazole was examined.

Keywords:

• Palladium(II) complexes
• Imidazo[12-a]pyridine
• 1-Methylimidazole
• X-Ray structure
• UV–Vis
• Luminescence
• DFT
• TD-DFT

Acknowledgments

The GAUSSIAN09 calculations were carried out in the Wrocław Centre for Networking and Supercomputing, WCSS, Wrocław, Poland (http://www.wcss.wroc.pl).