A new ruthenium(II) hydride carbonyl complex with pyrimidine ligand

Abstract

The reaction of [RuHCl(CO)(PPh₃)₃] with pyrimidine gives [RuHCl(CO)(PPh₃)₂(C₄H₄N₂)]. The compound has been studied by IR, UV-Vis and X-ray crystallography. The molecular orbital diagram of the complex has been calculated with density functional theory (DFT). The spin-allowed singlet-singlet electronic transitions of the complex have been calculated with time-dependent DFT method, and the UV-Vis spectrum of the compound has been discussed on this basis. Emission of the compound was studied.

Keywords:

• Ruthenium hydride carbonyl complexes
• Pyrimidine
• X-ray structure
• UV-Vis spectrum
• Luminescence, DFT calculations

Acknowledgements

Crystallographic part was financed by funds allocated by Ministry of Science and Higher Education to the X-ray Crystallography and Crystal Chemistry Group, Institute of General and Ecological Chemistry, Technical University of Łódź. The Gaussian03 calculations were carried out in the Wrocław Centre for Networking and Supercomputing, WCSS, Wrocław, Poland under calculational grant No. 51/96.