| Abstract: The electronic structures parameters of ruthenium (Ⅱ) complexes ［Ru(bpy)2(LL)］2+ have been obtained by CNDO/2 SCF-MO calculation, where LL=2-(3-nitro-phenyl) pyridine anion (NPP-), 2-methyl-5-(pyridine-2′-yl)-1,2,4-triazole anion (MPT-), 2,2′-bipyridine (bpy), 5,5′-dimethyl-2,2′-bi-1,3,4-thiadiazole (dbtd), 2,3-bis-(2-pyridyl) quinoxaline (dpq), o-benzoquinone diimine (bqdi), and o-benzoquinone dioxo (bqdo). The effect of ligand structure on the inherent properties of the complexes such as electronic structure, UV/visble spectra, and electrochemical property and their chemical bonding are discussed on the view of electronic microstructures. Calculations verify nicely the experimental findings. |
