Theoretical Calculations in Reaction Mechanism Studies
نویسندگان
چکیده
reactants, reagents, and catalysts. A wide variety of performances of transition-metal catalysts are considerably dependent on the electronic states belonging to d-orbital electrons having dif ferent oxidative or spin states designed by coordinated ligands. To explore high-performance catalysts, analytical investigation based on electronic states is necessary, and theoretical calculations are indispensable for determining the electronic states.
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