| 呋喃查尔酮结构与电子光谱的密度泛函理论研究 |
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| 引用本文： | 薛运生,徐康,刘毅. 呋喃查尔酮结构与电子光谱的密度泛函理论研究[J]. 分子科学学报, 2010, 26(3) |
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| 作者姓名： | 薛运生 徐康 刘毅 |
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| 作者单位： | 徐州医学院药学院,化学与生物制药工程研究室,江苏徐州221004 |
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| 基金项目： | 江苏省自然科学基金资助项目，徐州医学院科研课题资助项目 |
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| 摘 要： | 在密度泛函理论的PBE1PBE/6-31G(d)水平上对呋喃查尔酮及其衍生物的几何结构进行优化计算.在获得基态稳定结构的基础上,应用含时密度泛函理论计算其电子吸收光谱,探讨了取代基和溶剂对电子吸收光谱的影响,计算结果与实验结果吻合很好,平均绝对偏差仅为3.3nm(0.04eV).结果表明,取代基的引入和溶剂极性的增大均使光谱发生红移.通过前线轨道分析,揭示了该类化合物的主要吸收峰均源自分子中HOMO→LUMO电子跃迁.
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| 关 键 词： | 呋喃查尔酮 电子吸收光谱 取代基效应 溶剂效应 含时密度泛函理论 |
DFT study on the structures and electronic spectra of furan chalcones |
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| XUE Yun-sheng,XU Kang,LIU Yi. DFT study on the structures and electronic spectra of furan chalcones[J]. Journal of Molecular Science, 2010, 26(3) |
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| Authors: | XUE Yun-sheng XU Kang LIU Yi |
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| Affiliation: | XUE Yun-sheng,XU Kang,LIU Yi(Chemical & Biological Pharmaceutical Engineering Research Center,School of Pharmacy,Xuzhou Medical College,Xuzhou 221004,China) |
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| Abstract: | The geometrical structures of furan chalcones have been studied at the PBE1PBE/6-31G(d)level of theory.Subsequently,the electronic absorption spectra have been calculated using the time-dependent density functional theory(TD-DFT)approach.The effects of substitution and solvent on the electronic spectrum have been investigated,which are in good agreement with the experimental results.Comparisons with experimental values lead to a mean absolute error of 3.3 nm(0.04 eV).The results show that the absorption ban... |
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| Keywords: | furan chalcones electronic absorption spectra substitution effect solvent effect TD-DFT |
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