Synthesis and optical properties of two cationic cyclopentadienyliron complexes of arene containing the triphenylbutene structure
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  • 作者:Tao Wang ; Jiqiang Liu ; Junru Han ; Guanglei Li
  • 关键词:Triphenyl conjugated butene ; Synthesis ; Cyclopentadienyliron ; Optical property ; Quantum chemical calculation
  • 刊名:Research on Chemical Intermediates
  • 出版年:2015
  • 出版时间:August 2015
  • 年:2015
  • 卷:41
  • 期:8
  • 页码:5095-5108
  • 全文大小:1,129 KB
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  • 作者单位:Tao Wang (1)
    Jiqiang Liu (2)
    Junru Han (2)
    Guanglei Li (3)
    Xiaoning Wang (4)

    1. State Key Laboratory of Chemical Resource Engineering, College of Science, Beijing University of Chemical Technology, Beijing, 100029, People’s Republic of China
    2. Department of Organic Chemistry, College of Science, Beijing University of Chemical Technology, Beijing, 100029, People’s Republic of China
    3. Beijing Schengenbiya Bioengineering Technology Company Limited, Beijing, 100029, People’s Republic of China
    4. College of Material Engineering, Beijing Institute of Fashion Technology, Beijing, 100019, People’s Republic of China
  • 刊物类别:Chemistry and Materials Science
  • 刊物主题:Chemistry
    Catalysis
    Physical Chemistry
    Inorganic Chemistry
  • 出版者:Springer Netherlands
  • ISSN:1568-5675
文摘
Two novel cationic cyclopentadienyliron complexes of arene containing the triphenylbutene group (TPBE-Fc) were synthesized and characterized by IR, UV–visible, 1H NMR, and 13C NMR spectroscopy, and by MS. The optical properties of the compounds were studied by experimental and theoretical methods. Positive solvatochromism of the UV–visible absorption of TPBE-Fc on increasing the solvent polarity was observed experimentally. Quantum chemical calculations of the orbital energy, geometric structure, absorption spectra, and first hyperpolarizability (β) values of the TPBE-Fc were performed by use of density functional (DFT/B3LYP and TD-DFT) methods. The spectra observed experimentally were in good agreement with the calculated values. The calculated HOMO and LUMO energies revealed the presence in the compounds of charge transfer mediated by the metal center.

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