Table 1: Emission, absorption maxima, quantum yield and binding constant (Ks) for ABuCPTAA
Compound
|
λmax
|
λem
|
Binding Constant
K(10-4 M-1)
|
Stokes shift (nm)
|
Quantum yield
|
ABuCPTAA
|
207
|
506
|
-
|
176
|
0.71
|
ABuCPTAA+ Sr(II)
|
225
|
510
|
1.81 ± 0.10
|
142
|
0.42
|
Table 2: Geometry optimization of ABuCP and Nitro Aromatic Compound (NACs)
Name
|
Method
|
Basis set
|
Optimization Energy (Hartree)
|
Gas
|
Methanol
|
Diff
|
ABuCP
|
HF
|
6-31g(d,p)
|
-2361.872
|
-2361.923
|
0.0509
|
b3lyp
|
-2376.521
|
-2376.564
|
0.0428
|
cam-b3lyp
|
-2375.355
|
-2375.399
|
0.0441
|
1,3-DNB
|
HF
|
6-31g(d,p)
|
-637.65
|
-637.66
|
0.0135
|
b3lyp
|
-641.25
|
-641.26
|
0.0102
|
cam-b3lyp
|
-640.98
|
-640.99
|
0.0103
|
4-NT
|
HF
|
6-31g(d,p)
|
-473.213
|
-473.222
|
0.0092
|
b3lyp
|
-476.08
|
-476.087
|
0.0071
|
cam-b3lyp
|
-475.847
|
-475.854
|
0.0070
|
2,3-DNT
|
HF
|
6-31g(d,p)
|
-676.667
|
-676.682
|
0.0145
|
b3lyp
|
-680.557
|
-680.568
|
0.0110
|
cam-b3lyp
|
-680.26
|
-680.272
|
0.0113
|
2,4-DNT
|
HF
|
6-31g(d,p)
|
-676.679
|
-676.692
|
0.0137
|
b3lyp
|
-680.565
|
-680.575
|
0.0102
|
cam-b3lyp
|
-680.268
|
-680.279
|
0.0105
|
2,6-DNT
|
HF
|
6-31g(d,p)
|
-676.675
|
-676.689
|
0.0133
|
b3lyp
|
-680.563
|
-680.573
|
0.0099
|
cam-b3lyp
|
-680.267
|
-680.277
|
0.0101
|
4- NBB
|
HF
|
6-31g(d,p)
|
-434.184
|
-434.193
|
0.0086
|
b3lyp
|
-436.759
|
-436.765
|
0.0068
|
cam-b3lyp
|
-436.551
|
-436.557
|
0.0067
|
Table 3: Glide Docking Properties
Name
|
Docking score
|
Glide energy
|
Glide einternal
|
ABuCP_1,3-DNB-1
|
-1.881
|
-13.771
|
0.116
|
ABuCP_1,3-DNB-2
|
-1.715
|
-13.389
|
0.158
|
ABuCP_4-NT
|
-1.638
|
-11.41
|
0.024
|
ABuCP_2,3-DNT
|
-0.801
|
-9.163
|
0.021
|
ABuCP_2,4-DNT
|
-0.216
|
-12.624
|
0.023
|
ABuCP_2,6-DNT
|
-1.335
|
-9.163
|
0.021
|
ABuCP_4-NBB
|
-0.035
|
-5.513
|
0.006
|
Table 4: Docking for ABuCP (Host) and 1,3-DNB (Guest) Pose: 1
ABuCP
|
1,3-DNB
|
Interaction
|
Distance (Å)
|
Main
|
Sub
|
NH-Hydrogen of Pyrrole
|
O atom of Nitro group
|
Non-Covalent bonds
|
H bonding
|
2.34
|
Pyrrole ring
|
N atom of Nitro group
|
π interactions
|
π-cation
|
4.77
|
Table 5: Docking for ABuCP (Host) and 1,3-DNB (Guest) Pose: 2
ABuCP
|
1,3-DNB
|
Interaction
|
Distance (Å)
|
Main
|
Sub
|
Hydrogen of pyrrole ring
|
O atom of Nitro group
|
Non-Covalent bonds
|
Aromatic H bonding
|
2.73
|
Pyrrole ring
|
N atom of Nitro group
|
π interactions
|
π-cation
|
4.81
|
Table 6: Optimization energy in gas and methanol
Name
|
Method
|
Basis set
|
Optimization Energy (Hartree)
|
Gas
|
Methanol
|
Diff.
|
ABuCP
|
HF
|
6-31g(d,p)
|
-2361.872
|
-2361.923
|
0.051
|
b3lyp
|
-2376.521
|
-2376.564
|
0.043
|
cam-b3lyp
|
-2375.355
|
-2375.399
|
0.044
|
1,3-DNB
|
HF
|
6-31g(d,p)
|
-637.647684
|
-637.661174
|
0.013
|
b3lyp
|
-641.252591
|
-641.26278
|
0.010
|
cam-b3lyp
|
-640.981351
|
-640.991656
|
0.010
|
ABuCP_1,3-DNB
|
HF
|
6-31g(d,p)
|
-2999.5284
|
-2999.587719
|
0.059
|
b3lyp
|
-3017.78523
|
-3017.834587
|
0.049
|
cam-b3lyp
|
-3016.35115
|
-3016.401421
|
0.050
|
Table 7: Binding energy of complex
Method
|
Basis set
|
Optimization Energy (Hartree)
|
Gas
|
Methanol
|
Hartree
|
kcal/mol
|
Hartree
|
kcal/mol
|
HF
|
6-31g(d,p)
|
-0.008715
|
-5.4686625
|
-0.003545
|
-2.22449
|
b3lyp
|
-0.011635
|
-7.3009625
|
-0.007807
|
-4.89889
|
cam-b3lyp
|
-0.014802
|
-9.288255
|
-0.010765
|
-6.75504
|
Table 8: Energy Profile and global electronic descriptor properties
Name
|
Energy Value (eV)
|
Eg
|
hardness (η)
|
softness (S)
|
chemical potential (μ)
|
Electro-philicity index (ω)
|
stabilization energy (∆E)
|
Methanol
|
HOMO
|
LUMO
|
ABuCP
|
-6.6
|
1.143
|
-7.743
|
3.8715
|
0.1291
|
-2.7285
|
0.96147
|
-0.96147
|
1,3-DNB
|
-8.8
|
-3.368
|
-5.448
|
2.724
|
0.1835
|
-6.092
|
6.81212
|
-6.81212
|
ABuCP_1,3-DNB
|
-6.5
|
-1.849
|
-4.725
|
2.3625
|
0.2116
|
-4.2115
|
3.75380
|
-3.75380
|
Table 9: Main Single Vertical Electron Transition Energies (ΔE), Wavelengths (λ), Oscillator Strengths (f), Key transitions, and % contribution and Total Energy Calculation Strength (f), Key transitions, and % contribution and Total Energy Calculation at the TDDFT/CAM-B3LYP Level
Name
|
Excitation (eV)
|
𝛌exi
|
Oscillator strength
|
Key transitions
|
% Contribution
|
Total Energy E(TD-HF/TD-KS)
|
𝛌𝒆𝒙𝒑
|
|
|
Ligand
|
6.220
|
199.31
|
0.8377
|
HOMO->LUMO+7
|
44.54
|
-2375.18
|
210
|
|
HOMO-1->LUMO+4
|
18.04
|
|
HOMO-1->LUMO+6
|
16.17
|
|
HOMO-3->LUMO+7
|
4.00
|
|
HOMO->LUMO+6
|
2.92
|
|
ABuCP_1,3-DNB
|
5.381
|
230.41
|
0.5104
|
HOMO-12->LUMO+1
|
66.13
|
-3016.29
|
234
|
|
HOMO-10->LUMO+1
|
18.67
|
|
HOMO-10->LUMO
|
5.82
|
|
HOMO-4->LUMO+1
|
2.67
|
|