Taylor and Francis Group, Journal of Coordination Chemistry, 14(61), p. 2186-2196, 2008
DOI: 10.1080/00958970801905262
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The reaction of [RuHCl(CO)(PPh(3))(3)] with pyrimidine gives [RuHCl(CO)(PPh(3))(2)(C(4)H(4)N(2))]. 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.