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The geometric structures,electronic and molecular properties of the novel ionic paramagnetic Ruthenium (Ⅲ) complex—bis [1-butyl-2-(diphenylphosphanyl)-3- methylimidazolium] tetrachloridoruthenium(Ⅲ) hexafluorophosphate,which was synthesized experimentally very recently,are investigated by means of first-principles calculations.