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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >DFT/TDDFT Studies on the Electronic Structures and Spectral Properties of Rhenium(I)Pyridinybenzoimidazole Complexes
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DFT/TDDFT Studies on the Electronic Structures and Spectral Properties of Rhenium(I)Pyridinybenzoimidazole Complexes

机译：DFT / TDDFT研究hen（I）吡啶基苯并咪唑配合物的电子结构和光谱性质

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摘要

The electronic structures and spectral properties of three Re(I)complexes[Re(CO)3XL](X=Br,Cl;L=1-(4-5'-phenyl-1,3,4-oxadiazolylbenzyl)-2-pyridinylbenzoimidazole(1),l-(4-carbazolylbutyl)-2-pyridinyl-benzoimidazole(2),and 2-(l-ethylbenzimidazol-2-yl)pyridine(3))were investigated theoretically.The ground and the lowest lying triplet excited states were fully optimized at the B3LYP/LANL2DZ and CIS/LANL2DZ levels,respectively.TDDFT/PCM calculations have been employed to predict the absorption and emission spectra starting from the ground and excited state geometries,respectively.The lowest lying absorptions were calculated to be at 481,493,and 486 nm for 1-3,respectively,and all have the transition configuration of HOMO->LUMO.The lowest lying transitions can be assigned as metal/ligand-to-ligand charge transfer(MLCT/LLCT)character for 1,ligand-to-ligand charge transfer(LLCT)character for 2,and mixed MLCT/LLCT and intraligand pi->PI* charge transfer(ILCT)character for 3.The emission of 1 at 551 nm has the ~3MLCT/~3LLCT character,2 has the ~3MLCTbetaLLCT character at 675 nm,and the 651nm transition of 3 has the character of ~3MLCTbetaLLCTbetaILCT.Ionization potentials(IP)and electron affinities(EA)calculations show that the comparable EA and smaller IP values and the relativly balanceable charges transfer abilitie of 2 with respect to 1 and 3 result in the higher efficiency of OLEDs.The calculated results show that the absorption and emission transition character and device's efficiency can be changed by altering the ancillary ligands.
机译：三种Re（I）配合物[Re（CO）3XL]（X = Br，Cl; L = 1-（4-5'-phenyl-1,3,4-oxadiazolyl苄基）-2-的电子结构和光谱性质从理论上研究了吡啶基苯并咪唑（1），1-（4-咔唑基丁基）-2-吡啶基-苯并咪唑（2）和2-（1-乙基苯并咪唑-2-基）吡啶（3）。分别在B3LYP / LANL2DZ和CIS / LANL2DZ水平上对激发态进行了完全优化。分别使用TDDFT / PCM计算来预测从基态和激发态几何结构开始的吸收和发射光谱。分别在481,493和486 nm处具有1-3，并且均具有HOMO-> LUMO的跃迁构型。最低的跃迁可以指定为金属/配体到配体的电荷转移（MLCT / LLCT）特征1，2的配体-配体电荷转移（LLCT）特征，3的MLCT / LLCT和配体pi-> PI *电荷转移（ILCT）特征混合551 nm具有〜3MLCT /〜3LLCT特性，2在675 nm具有〜3MLCTbetaLLCT特性，3的651nm跃迁具有〜3MLCTbetaLLCTbetaILCT特性。电离势（IP）和电子亲和力（EA）计算表明EA和较小的IP值以及相对于1和3的相对平衡的电荷转移能力导致OLED的效率更高。计算结果表明，通过改变辅助配体可以改变吸收和发射跃迁特性以及器件的效率。

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