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机译:
机译:Influence of the Halogen Ligand on the Near-UV-Visible Spectrum of Ru(X)(Me)(CO)_2(alpha-diimine) (X = Cl,I;a-Diimine = Me-DAB,iPr-DAB;DAB = 1,4-Diaza-1,3-butadiene):An ab Initio and TD-DFT Analysis
机译:Concerted Proton-Electron Transfer in Electrocatalytic O-2 Reduction by Iron Porphyrin Complexes: Axial Ligands Tuning H/D Isotope Effect
机译:[Ru(X)(Me)(CO)_2(Me-DAB)](X = Cl,I; DAB = 1,4-diaza-1,3-Butadiene)络合物中低电荷转移态的理论分析通过TDDFT和CASSCF / CASPT2方法