| 新型8-羟基喹啉衍生物密度泛函理论的研究 |
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| 引用本文： | 裴玲.新型8-羟基喹啉衍生物密度泛函理论的研究[J].滨州师专学报,2014(3):94-99. |
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| 作者姓名： | 裴玲 |
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| 作者单位： | 滨州学院化学工程系,山东滨州256603 |
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| 基金项目： | 滨州学院青年人才创新工程科研基金项目（BZXYQNLG200710） |
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| 摘 要： | 运用量子化学中的密度泛函理论（DFT）方法,在B3LYP/6-31G（d,p）水平上对3种8-羟基喹啉衍生物进行了几何构型优化和能量的计算,探讨了3种8-羟基喹啉衍生物的电子结构、前线分子轨道,用含时密度泛函理论（TDDFT）计算了分子的吸收光谱。结果表明,引入取代基后,键长和氮原子上的电荷发生明显改变,与金属的配位能力也得到了增强。
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| 关 键 词： | 8-羟基喹啉衍生物 前线分子轨道 密度泛函理论 电子光谱 |
Density Functional Theory Study of New 8-hydroxyquinoline Derivatives |
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| PEI Ling.Density Functional Theory Study of New 8-hydroxyquinoline Derivatives[J].Journal of Binzhou Teachers College,2014(3):94-99. |
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| Authors: | PEI Ling |
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| Institution: | PEI Ling (Department of Chemical Engineering, Binzhou University, Binzhou 256603, China) |
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| Abstract: | The structures of three 8-hydroxyquinoline derivatives are optimized with B3LYP method at 6-31G（d,p）level,by means of density functional theory of quantum chemical.The geometries are optimized and their energies are calculated.The electronic structures,energies of frontier molecular orbitals are discussed as well.While the absorption spectra of the molecules is calculated by TDDFT.The results show that the introduction of substituent has significant effects on the bond length and the charge on N atoms and can strengthen the derivatives＇ coordinate ability with metal. |
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| Keywords: | 8-hydroxyquinoline derivatives frontier molecular orbital density functional theory electron spectrum |
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