理论研究乙酰丙酮酸二(2-苯基吡啶)铱的电子光谱

Theoretical Study on the Phosphorescence Properties of Bis (2-phenylpyridine) (Acetylacetonate) Iridium (Ⅲ)

以实验合成的乙酰丙酮酸二(2-苯基吡啶)铱[Ir(III)(ppy)2(acac)]为研究对象,基于密度泛函理论对配合物基态及激发态的几何、电子结构、吸收光谱和磷光发射光谱进行了系统理论研究.结果表明:259 nm和410 nm吸收峰对应的电子跃迁归属为1MLCT/1ILCT,519 nm处的发射峰归属为3MLCT/3ILCT电子跃迁.对[Ir(III)(ppy)2(acac)]配合物分子结构与电子跃迁规律、吸收发射光谱之间的关系做出了解释.

Based on the density functional theory(DFT),we investigated the geometrical and electronic structures in ground and excited states,absorption and emission spectra of Ir(ppy)2(acac)Bis(2-phenylpyridine)(acetylacetonate)Iridium(III).According to the calculation results and molecular orbital compositions,it was shown that the adsorption peaks at 259 nm and 410 nm correspond to the 1MLCT/1ILCT,while the emission peak at 519 nm corresponds to the 3MLCT/3ILCT charge transfer.The present work interpretes the relationship between molecular structures as well as adsorption and emission spectra properties.