Theoretical studies of electronic structures, absorption and emission spectra in cyclometalated phenylpyridine Ir(III) complex and its derivatives using density functional theory
Theoretical studies of electronic structures, absorption and emission spectra in cyclometalated phenylpyridine Ir(III) complex and its derivatives using density functional theory
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DOI：
10.1016/j.optmat.2005.08.032
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发表时间：
2006-11
影响因子：
3.9
通讯作者：
Xiaodong Liu;Ji-Kang Feng;Aimin Ren;Li Yang;Bing Yang;Yuguang Ma
中科院分区：
文献类型：
--
作者：
Xiaodong Liu;Ji-Kang Feng;Aimin Ren;Li Yang;Bing Yang;Yuguang Ma
利用密度泛函理论（DFT） B3LYP/LanL2dz研究了重要磷光材料Ir（III）配合物Ir(ppy)3及其衍生物的基态和电子能谱。讨论了取代基对HOMO-LUMO的能量、间隙、吸收和发射光谱的影响。发现吸电子取代基（-CN）使HOMO-LUMO的轨道能和间隙减小，导致吸收和发射光谱的红移，而释放电子取代基（-OCH3）使HOMO-LUMO的轨道能增加，吸收和发射光谱的间隙相对不变。
The ground-state and electronic spectra in the Ir(III) complex Ir(ppy)3[where ppy=2-phenylpyridine], an important phosphorescent material, and its derivatives are studied using density functional theory (DFT) B3LYP/LanL2dz in programme Gaussian 98. The effects of substituted groups on energies, gaps of HOMO–LUMO, absorption and emission spectra are discussed. It is found that electron-withdrawing substituent (–CN) makes both orbital energies and gaps of HOMO–LUMO decrease, leads to both absorption and emission spectra red-shift whereas electron-releasing substituent (–OCH3) makes orbital energies increase and gaps of HOMO–LUMO, absorption and emission spectra relatively unvaried.