Supplementary Information

Coumarin derived “turn on” fluorescent sensor for selective detection of

Cadmium (II) ion: Spectroscopic studies and validation of sensing mechanism
by DFT calculations
Siffeen Zehraa, Rais Ahmad Khanb, Ali Alsalmeb and Sartaj Tabassuma,*
a
Department of Chemistry, Aligarh Muslim University, Aligarh‒202002, Uttar Pradesh, India
b
Department of Chemistry, College of Science, King Saud University, Pin code-2455,Riyadh
11451, Saudi Arabia

Fig. S1 Mass spectrum of probe 1.

13
Fig. S2 C spectrum of probe 1.
Fig. S3 DFT Optimized structure of the probe 1 and in coordination with Cd2+ in various
possible modes.

Fig. S4 HOMO and LUMO molecular orbitals of the ligand probe.

Table S1 Energies of the molecular orbitals in eV for the ligand probe and various possible
modes of interactions with Cd2+.
Orbitals Ligand L1 Mode A Mode B
HOMO 1 ‒ 0.1801 ‒ 0.1975 ‒ 0.1284
HOMO 2 ‒ 0.2092 ‒ 0.2012 ‒ 0.1872
HOMO 3 ‒ 0.2138 ‒ 0.2035 ‒ 0.1932
LUMO 1 ‒ 0.1044 ‒ 0.1731 ‒ 0.1082
LUMO 2 ‒ 0.0948 ‒ 0.1465 ‒ 0.0835
LUMO 3 ‒ 0.5553 ‒ 0.1268 ‒ 0.0687
ΔE(LUMO–HOMO) 0.0757 0.0244 0.0202
Fig. S5 DFT Simulated IR spectrum of the ligand probe.

Table S2 Experimental and observed IR spectral bands of the probe 1.

FTIR spectral Vibrations of the probe 1.
Experimental Observed
3095.12 3094.39
3062.08 3063.10
2936.35 2982.50
1641.93 1648.40
1604.11 1617.40
1586.38 1597.59
1523.69 1541.19
1503.65 1504.50
1475.40 1486.40
1447.83 1442.59
1384.96 1388.80
1291.37 1293.40
1185.21 1182.80
1149.91 1133.59
1050.93 1087.80
1009.62 1005.70
976.65 976.20
960.57 961.20
847.49 846.59
799.90 798.50
767.07 771.79
667.48 664.29
623.70 621.70
468.14 468.29
437.03 444.60
Fig. S6 DFT Simulated IR spectrum of the 1–Cd2+ complex for mode A.

Fig. S7 DFT Simulated IR spectrum of the 1–Cd2+ complex for mode B.

Fig. S8 Energetically favourable molecular docked models of (a) probe 1 and (b) 1–Cd2+ within the site II
of BSA.
Table S3 Comparison of the probe with the previously reported literature.

Sensor Sensor type Ka (M−1) Limit of Application References

detection

Fluorescence 2.93 × 103 1.16 μM Yes [1]

Fluorescence 3.51 × 103 1.5x10-10 mol/l Yes [2]

Fluorescence 1.19 × 104 2.1 x 10−6 M No [3]

Fluorescence 6.4 x 104 0.53 μM Yes [4]

Fluorescence 3.3 x 105 0.114μM Yes This work

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