Time-Dependent DFT Study of Emission Mechanism of 8-Hydroxyquinoline Derivatives as Fluorescent Chemosensors for Metal Ions

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  • MIYAMOTO Ryo
    Department of Materials Science and Technology, Faculty of Science and Technology, Hirosaki University,
  • KAWAKAMI Jun
    Department of Materials Science and Technology, Faculty of Science and Technology, Hirosaki University,
  • TAKAHASHI Shuko
    Department of Materials Science and Technology, Faculty of Science and Technology, Hirosaki University,
  • ITO Shunji
    Department of Materials Science and Technology, Faculty of Science and Technology, Hirosaki University,
  • NAGAKI Masahiko
    Department of Materials Science and Technology, Faculty of Science and Technology, Hirosaki University,
  • KITAHARA Haruo
    Department of Natural Science, Faculty of Education, Hirosaki University

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8-Hydroxyquinoline derivatives (BQOH and BQClOH) were synthesized as fluorescent chemosensors for metal ions. BQOH and BQClOH hardly show fluorescence themselves, but they showed strong fluorescence with the addition of zinc or cadmium ions. The order of the maximum values of fluorescence intensity (If,max) was BQClOH-Zn2+ > BQClOH-Cd2+ >> BQOH-Cd2+ > BQOH-Zn2+. Therefore, the ab initio calculations (by Gaussian 98) using the time-dependent density functional method with 6-31+G(d) basis set were carried out on the Zn2+ complexes of quinoline chromophore, BQOH and BQClOH, in order to investigate the cause of the difference in the fluorescent intensity (BQClOH-M2+ >> BQOH-M2+, M2+ = Zn2+ or Cd2+). The results of the calculations showed that the T2 state of the [ZnBQO]+ lay just below its S1 state, while that was not the case for [ZnBQClO]+.

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