Ab initio Molecular Orbital Study of Emission Mechanism of 2, 6-Bis(quinolinecarboxy)methylpyridine as Fluorescent Chemosensors for Zinc and Cadmium Ions

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  • KAWAKAMI Jun
    Department of Materials Science and Technology, Faculty of Science and Technology, Hirosaki University
  • MIYAMOTO Ryo
    Department of Materials Science and Technology, Faculty of Science and Technology, Hirosaki University
  • KIMURA Kimiaki
    Department of Materials Science and Technology, Faculty of Science and Technology, Hirosaki University
  • OBATA Kazuhiro
    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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  • 非経験的分子軌道計算による亜鉛・カドミウムイオン用蛍光性化学センサー 2,6-Bis(quinolinecarboxy)methylpyridineの発光メカニズム

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2, 6-Bis(quinolinecarboxy)methylpyridine (P2Q) was synthesized as fluorescent chemosensors for metal ions. P2Q hardly shows fluorescence itself, but it showed strong fluorescence with the addition of zinc or cadmium ions (If, Zn > If, Cd). Therefore, the Ab initio molecular orbital calculations (Gaussian 98) using the time-dependent density functional method with 6-31+G(d) basis set were carried out for a quinoline chromophore of P2Q and its metal complexes to investigate the emission mechanisms. The results of the molecular orbital calculations suggest that the lowest luminescent state has changed from the nπ* to the ππ* by coordinating with a metal ion.

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