| 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. |
