TD-DFT study on the fluorescent chemosensor for Hg2+, 2-(Benzo-d-thiazol-2-yl)quinoline

被引：4

作者：

Miyamoto, Ryo ^{[1
]}

Kawakami, Jun ^{[1
]}

Ohtake, Rie ^{[1
]}

Nagaki, Masahiko ^{[1
]}

Ito, Shunji ^{[1
]}

机构：

[1] Hirosaki Univ, Grad Sch Sci & Technol, Aomori 0368561, Japan

来源：

JOURNAL OF MOLECULAR STRUCTURE | 2011年 / 991卷 / 1-3期

关键词：

Hg-sensitive fluoroionophore; TD-DFT; Luminescence mechanisms; DENSITY-FUNCTIONAL THEORY; AB-INITIO PSEUDOPOTENTIALS; TRANSFER EXCITED-STATES; EXCITATION-ENERGIES; TRANSITION-ELEMENTS; LARGE MOLECULES; APPROXIMATION; COMPLEXES; ALGORITHM; EXCHANGE;

D O I：

10.1016/j.molstruc.2011.02.002

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

2-(Benzo-d-thiazol-2-yl)quinoline (BTQ) was synthesized and tested for its use as a fluorescent chemosensor for Hg2+. The metal-ion recognition of BTQ was investigated by adding several metal ions (M2+) to a solution of BTQ in acetonitrile. The shape and intensity of the fluorescence spectra did not change upon addition of several metal ions, except for Hg2+ and Cu2+. The time-dependent density functional calculations were carried out on BTQ and BTQ-M2+ complexes (M = Zn, Cd, and Hg) to clarify their spectroscopic properties. The results of the calculation showed that the energy levels of the excited singlet and triplet states are similar in Zn2+ and Cd2+ complexes, whereas the Hg2+ complex has lower transition energy. The character of their excited states was also different between zinc and cadmium complexes with the mercury complex. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：73 / 78

页数：6

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