| 10-羟基苯并喹啉锂配合物电子结构和光谱性质的理论研究 |
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| 引用本文： | 李杰,贺婧媛,程瑛,徐雷,戴键鑫,邢立文,康延赏,施和平.10-羟基苯并喹啉锂配合物电子结构和光谱性质的理论研究[J].山西大学学报(自然科学版),2011,34(1):101-105. |
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| 作者姓名： | 李杰 贺婧媛 程瑛 徐雷 戴键鑫 邢立文 康延赏 施和平 |
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| 作者单位： | 1. 山西大学,化学化工学院,山西,太原,030006;忻州师范学院五寨分院,山西,五寨,036200
2. 山西大学,化学化工学院,山西,太原,030006 |
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| 基金项目： | 山西省科技项目(20100321085) |
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| 摘 要： | 采用B3LYP和abinitio CIS方法在6-31G(d,p)水平上对10-羟基苯并喹啉锂配合物(LiBQ配合物)的基态和激发态的几何构型进行全优化.在基态和激发态的优化构型的基础上采用含时密度泛函理论(TD-DFT)的PCM模型计算配合物的吸收和发射光谱.计算得到的最大吸收和最大发射都是由于配体内电荷转移(ILCT)所致.计算结果表明配合物(LiBQ)是一种良好的发射蓝光的金属有机电致发光材料.
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| 关 键 词： | 10-羟基苯并喹啉锂配合物 TD-DFT 吸收光谱 发射光谱 |
Theoretical Study on Electronic Structure and Spectra Properties of 10-hydroxybenzo[h]quinoline Lithium Complex |
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| LI Jie,HE Jing-yuan,CHENG Ying,XU Lei,DAI Jian-xin,XING Li-wen,KANG Yan-shang,SHI He-ping.Theoretical Study on Electronic Structure and Spectra Properties of 10-hydroxybenzo[h]quinoline Lithium Complex[J].Journal of Shanxi University (Natural Science Edition),2011,34(1):101-105. |
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| Authors: | LI Jie HE Jing-yuan CHENG Ying XU Lei DAI Jian-xin XING Li-wen KANG Yan-shang SHI He-ping |
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| Institution: | LI Jie1,2,HE Jing-yuan1,CHENG Ying1,XU Lei1,DAI Jian-xin1,XING Li-wen1,KANG Yan-shang1,SHI He-ping1(1.School of Chemistry and Chemical Engineering,Shanxi University,Taiyuan 030006,China,2.Wuzhai Branch of Xinzhou Teachers College,Wuzhai 036200,China) |
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| Abstract: | The geometric structures of 10-hydroxybenzoh]quinoline lithium(LiBQ) complex in the ground-state(S0) and the lowest singlet excited-state(S1) were optimized by B3LYP and ab initio CIS methods at 6-31G(d,p) level respectively.The absorption and emission spectra of the complex were investigated by the time dependent density functional theory(TD-DFT) level with PCM model on the basis of the optimized ground and excited states geometry respectively.The calculated lowest-lying absorption of the complex was attr... |
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| Keywords: | 10-hydroxybenzo[h]quinoline lithium TD-DFT absorption spectrum emission spectrum |
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