Supporting Information
A turn-on fluorescent chemosensor for Zn2+ based on quinoline in aqueous media
Yong Sung Kim,a Jae Jun Lee,a Sun Young Lee,a Pan-Gi Kim,b Cheal Kima*
a
Department of Fine Chemistry and Department of Interdisciplinary Bio IT Materials, Seoul
National University of Science and Technology, Seoul 139-743, Republic of Korea. Fax:
+82-2-973-9149; Tel: +82-2-970-6693; E-mail: chealkim@seoultech.ac.kr
b
School of Ecology & Environmental Systems, Kyungpook National University, Sangju
37224, Korea
(a)
1
Fig. S1. Fluorescence spectra of 1 (20 µM) with Zn2+ in various solvents.
2
Fig. S2. Job plot of 1 and Zn2+ in a mixture of MeCN/bis-tris buffer solution (3:7, v/v). The
total concentrations of 1 and Zn2+ were 50 μM.
3
Fig. S3. Benesi-Hildebrand equation of 1 (at 523 nm), assuming 1:1 stoichiometry for
association between Zn2+ and 1.
4
Fig. S4. Detection limit of 1 (20 µM) for Zn2+ through change of fluorescence intensity.
5
(a)
0.8
Absorbance
experiment
theoretical
0.6
0.6
0.4
0.4
0.2
0.2
0.0
280
350
Oscillator strength
0.8
0.0
490
420
Wavelength (nm)
(b)
Excited State 1
Wavelength
Percent (%)
Oscillator strength
H→L
332.82 nm
58 %
0.0931
H-1 → L
40 %
Excited State 2
Wavelength
Percent (%)
Oscillator strength
H-1 → L
328.21 nm
56 %
0.0664
H→L
41 %
Fig. S5. The theoretical excitation energies and the experimental UV-vis spectrum of 1. (b)
The major electronic transition energies and molecular orbital contributions for 1 (H =
HOMO and L = LUMO).
6
Fig. S6. Molecular orbital diagrams of 1 and 1-Zn2+, and their excitation energies by TD-DFT
methods.
7
0.8
Absorbance
experiment
theoretical
0.6
0.6
0.4
0.4
0.2
0.2
0.0
280
350
Oscillator strength
0.8
0.0
490
420
Wavelength (nm)
(a)
(b)
Excited State 1
Wavelength
Percent (%)
Oscillator
strength
H → L+1
430.35 nm
80 %
0.0284
H→L
19 %
Excited State 3
Wavelength
Percent (%)
Oscillator
strength
H-1 → L
330.48 nm
96 %
0.1317
Fig. S7. (a) The theoretical excitation energies and the experimental UV-vis spectrum of 1Zn2+. (b) The major electronic transition energies and molecular orbital contributions for 1Zn2+ (H = HOMO and L = LUMO).
8