| 8-羟基喹啉锌配合物及其衍生物的电子光谱性质的含时密度泛函理论研究 |
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| 引用本文： | 李志锋,吕玲玲,袁焜,康敬万.8-羟基喹啉锌配合物及其衍生物的电子光谱性质的含时密度泛函理论研究[J].天水师范学院学报,2006,26(5):7-9. |
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| 作者姓名： | 李志锋 吕玲玲 袁焜 康敬万 |
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| 作者单位： | 1. 天水师范学院,生命科学与化学学院,甘肃,天水,741001
2. 西北师范大学,化学化工学院,甘肃,兰州,730070 |
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| 摘 要： | 采用从头算法(ab initio)和密度泛函理论(DFT B3LYP)方法,对8-羟基喹啉锌(Znq2)及其3种衍生物的基态结构进行优化,同时用ab initio HF单激发组态相互作用(CIS)法在6-31G(d)基组上优化其最低激发单重态几何结构,用含时密度泛函理论(TD-DFT/B3LYP)及6-31G(d)基组计算吸收和发射光谱。计算表明,该类物质电子在基态与激发态间的跃迁,主要是在配体8-羟基喹啉(q)环内的电荷转移,电子从含O的苯酚环转移至含N的吡啶环上。该类化合物的电子亲和能较大,都是优良的电子传输材料,改变取代基及中心金属原子均可以达到调控发光材料的光谱波段的目的。
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| 关 键 词： | 8-羟基喹啉锌衍生物 电子光谱 激发态 含时密度泛函理论 |
| 文章编号： | 1371-1351(2006)05-0007-03 |
| 修稿时间： | 2006年5月6日 |
TD-DFT Study on Electronic Spectrum Properties of 8-hydroxyquinolinato Zinc and its Derivatives |
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| Li Zhifeng,Lv Lingling,Yuan Kun,Kang Jingwan.TD-DFT Study on Electronic Spectrum Properties of 8-hydroxyquinolinato Zinc and its Derivatives[J].Journal of Tianshui Normal University,2006,26(5):7-9. |
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| Authors: | Li Zhifeng Lv Lingling Yuan Kun Kang Jingwan |
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| Abstract: | The structures of zinc complex with 8-Hydroxyquinolinateo and its derivatives were optimized in the ground states using ab initio HF and B3LYP methods.At the same time,the molecular structure of the first singlet excited state for Znq2 and its derivatives were optimized by CIS/6-31G(d).The absorption and excite spectra based on the above structure were obtained by the time-dependent density functional theory(TD-DFT) by the B3LYP method with the 6-31G(d) basis set.The calculated results of luminescence originates from the electronic transition from the hydroxphenol ring to the pyridine ring.The electron-transported capability is appreciative for all compounds,luminescence wave bands of which can be tuned by different metals and substituent on the ligand of 8-hydroxyquinolinateo anion. |
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| Keywords: | bis(8-hydroxyquinolinolinatio) zinc derivative electron spectrum excited state TDDFT |
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