| 咔唑及其衍生物的电子光谱的理论研究 |
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| 引用本文： | 刘鸿雁,李岩.咔唑及其衍生物的电子光谱的理论研究[J].东北师大学报(自然科学版),2011(4):96-100. |
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| 作者姓名： | 刘鸿雁 李岩 |
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| 作者单位： | 吉林化工学院化学与制药工程学院; |
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| 基金项目： | 吉林省科技发展计划项目(20111814) |
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| 摘 要： | 采用DFT//B3LYP方法,在6-31G基组上对咔唑及其衍生物基态结构进行了优化.计算得到键长、键角、HOMO、LUMO能级.在基态几何优化基础上,用含时密度泛函理论(TD-DFT)计算了吸收光谱,并分析了取代基对咔唑的影响及变化规律.计算结果表明:取代基对键长、键角的影响很小；供电子基使得HOMO和LUMO轨道能量...
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| 关 键 词： | 咔唑 衍生物 含时密度泛函 吸收光谱 分子轨道 |
Theoretical studies on electronic spectrum property of carbazole and its derivatives |
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| LIU Hong-yan,LI Yan.Theoretical studies on electronic spectrum property of carbazole and its derivatives[J].Journal of Northeast Normal University (Natural Science Edition),2011(4):96-100. |
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| Authors: | LIU Hong-yan LI Yan |
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| Institution: | LIU Hong-yan,LI Yan(Chemistry and Drugs Manufacture Engineering College,Jilin Institute of Chemistry Technology,Jilin 132002,China) |
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| Abstract: | The ground-state geometries of carbazole and its derivatives were optimized using DFT/B3LYP method at the 6-31G basis set,as implemented in Gaussian 03.And the bond length,bond angle,HOMO,LUMO orbitals and energy levels were obtained.The absorption spectra and the excitation energies were abtained using the time density functional theory(TD-DFT),6-31G base set,at the optimized geometries of the ground states.And the influence of substituting bases to the carbazole are then analyzed.The computed results indi... |
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| Keywords: | carbazole derivative TD-DFT molecular orbitals |
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