Studies on Ru(bpy)32+ and Its di-Substituent Effects on the Three bpy with DFT Method

Thestudieson the complexRu(bpy)32+and its4,4′-di-substitution derivateson three bpy are carried out with DFT method at B3LYP/LanL2DZ level. The regularities of the substituent (-NH2, -OH, -NO2) effects on affecting the electronic structure and its related properties, e.g., the coordination bond lengthsandthespectroscopyproperties, etc., havebeeninvestigated. Theresultsobtainedmaybeuse-ful as references for the synthesis of the complexes, the mechanism analysis on photochemistry, electro-chemistry and catalysis-chemistry of the complexes, etc.