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

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概要

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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]+.

• 日本コンピュータ化学会の論文
• 2006-03-15

著者

• KAWAKAMI Jun

  Department of Materials Science and Technology, Faculty of Science and Technology, Hirosaki Universi

• Kawakami Jun

  Graduate School Of Science And Technology Hirosaki University

• NAGAKI Masahiko

  Department of Materials Science and Technology, Faculty of Science and Technology, Hirosaki Universi

• KITAHARA Haruo

  Department of Natural Science, Faculty of Education, Hirosaki University

• ITO Shunji

  Department of Materials Science and Technology, Faculty of Science and Technology, Hirosaki Universi

• Ito Shunji

  Graduate School Of Science And Technology Hirosaki University

• Miyamoto Ryo

  Department Of Materials Science And Technology Faculty Of Science And Technology Hirosaki University

• Miyamoto Ryo

  Department Of Chemistry Faculty Of Science Hirosaki University

• Kitahara Haruo

  Department Of Natural Science Faculty Of Education Hirosaki University

• NAGAKI Masahiko

  Graduate School of Science and Technology, Hirosaki University

• TAKAHASHI Shuko

  Department of Materials Science and Technology, Faculty of Science and Technology, Hirosaki Universi

• Nakada Minori

  Department Of Frontier Materials Chemistry Faculty Of Science And Technology Hirosaki University

• Kawakami Jun

  Department Of Chemistry Faculty Of Science Hirosaki University

• Takahashi Shuko

  Department Of Materials Science And Technology Faculty Of Science And Technology Hirosaki University

• Nagaki Masahiko

  Graduate School Of Science And Technology Hirosaki University

• Ito Shunji

  Department Of Frontier Materials Chemistry Faculty Of Science And Technology Hirosaki University

• 宮本 量

  Department of Materials Science and Technology, Faculty of Science and Technology, Hirosaki University

• 川上 淳

  Department of Materials Science and Technology, Faculty of Science and Technology, Hirosaki University

• 高橋 修子

  Department of Materials Science and Technology, Faculty of Science and Technology, Hirosaki University

• Ito Shunji

  Department of Chemistry, College of General Education, Tohoku University

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