Table 4 UV–Vis spectral analysis of RB-1, RB-1 + F− ions, RB-2, RB-2 + F− ions, RB-3, RB-3 + F− ions chemosensors at TDDFT/M06/6-311G(d,p) functional.

From: Quinoline based thiosemicarbazones as colorimetric chemosensors for fluoride and cyanide ions and DFT studies

 

λmax (nm) DFT

Ex(eV)

ƒos

Major electron transportation (%)

RB-1

355.08

3.49

0.5742

H-1 → L (95%)

287.88

4.30

0.4099

H-4 → L (12%), H-3 → L (16%), H-1 → L + 1 (57%)

RB-2

355.22

3.49

0.6234

H-1 → L (95%)

289.06

4.28

0.3753

H-4 → L (11%), H-3 → L (14%), H-1 → L + 1 (58%)

RB-3

357.03

3.47

0.5894

H-2 → L (11%), H-1 → L (84%)

RB-1 + F− ions

542.67

2.28

0.0194

H-5 → L(20%), H-4 → L (19%), H-2 → L (27%)

RB-2 + F− ions

541.43

2.28

0.0215

H-5 → L (21%), H-4 → L(19%), H-2 → L) (20%)

RB-3 + F− ions

577.79

2.14

0.0333

H-5 → L(62%), H-4 → L(11%)

  1. Exp., Experimental; H, HOMO; L, LUMO.
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