Abstract: Studies on the complex and its 4,4′disubstituted derivates on one bpy are carried out by using DFT method at B3LYP/LanL2DZ level. The regularities of the substituent effects of stronger electronpushing group (－OCH3)and stronger electrondrawing group (－NO2) on affecting the electronic structure and its related properties, e.g., the coordination bond lengths and the spectroscopy properties, etc., have been investigated. The results obtained may be useful as references for the synthesis of the complexes, the mechanism analysis on photochemistry , electrochemistry, catalysischemistry and biochemistry of the complexes , etc.

Key words: 2,2′-bipyridine(bpy), Ru(II) bipyridine complex, Photochemistry, 　Electrochemistry, DFT method