A combined experimental and computational study of a ruthenium(II) polypyridyl complex: Synthesis, characterization, electronic structures and spectral properties

作者：Xia, Yong^*; Sun, Aokui; Miao, Zhihui; Zhao, Tian; Cui, Meifang; Liu, Yuejun^*

来源：Polyhedron, 2018, 151: 441-445.

DOI：10.1016/j.poly.2018.06.011

• Ruthenium(II)complex
• NBO
• DFT
• TD-DFT
• Metal-ligand interaction

A novel ruthenium(II) complex of [Ru(bPY)(2)(iPiPH)](PF6)(2) (in which bpy = 2,2-bipyridine, ipipH = 2-(4-imidazol-1-yl)phenyl-imidazol[4,5-f][1,10]phenanthroline) was synthesized, and characterized using FT IR, H-1 NMR, UV-Vis, and ESI mass spectroscopic measurements. The equilibrium geometries, spectral properties, and metal-ligand interaction of the [Ru(bpy)(2)(ipipH)](2+) complex were investigated by density functional theory (DFT) and time -dependent density functional theory (TD-DFT). Natural bonding orbital (NBO) analysis indicates that the electrostatic interaction dominates the metal-ligand interaction.

• 出版日期2018-9-1
• 单位湖南工业大学; 东南大学