Table 1: Theoretical UV-Vis data of the complex.


Assignment of excited state (ES) Energy of excitation, λmax and oscillator strength Orbital assignment Excitation coefficient

ES1 2.85 eV, 434.25 nm (f = 0.0322) HOMO-2 → LUMO −0.10
HOMO-1 → LUMO −0.20
HOMO → LUMO 0.65

ES2 2.96 eV, 419.40 nm (f = 0.0262) HOMO-2 → LUMO+1 −0.13
HOMO-1 → LUMO+1 −0.23
HOMO → LUMO+1 0.63

ES3 3.10 eV, 399.82 nm (f = 0.0110) HOMO-2 → LUMO 0.32
HOMO-1 → LUMO 0.53
HOMO → LUMO 0.21

ES4 3.13 eV, 395.46 nm (f = 0.0075) HOMO → LUMO+2 0.50
HOMO → LUMO+4 0.26
HOMO → LUMO+6 0.12

ES5 3.20 eV, 387.27 nm (f = 0.0091) HOMO-1 → LUMO+1 0.49
HOMO-2 → LUMO+1 0.34
HOMO → LUMO+1 0.25

ES6 3.39 eV, 365.69 nm (f = 0.0043) HOMO-2 → LUMO+2 0.29
HOMO-2 → LUMO+4 0.17
HOMO-1 → LUMO+2 0.37

ES7 3.43 eV, 361.07 nm (f = 0.0235) HOMO-2 → LUMO 0.56
HOMO-1 → LUMO −0.35

ES8 3.49 eV, 354.76 nm (f = 0.0041) HOMO → LUMO+2 −0.34
HOMO → LUMO+4 0.40

ES9 3.55 eV, 349.32 nm (f = 0.0481) HOMO-2 → LUMO+1 0.54
HOMO-1 → LUMO+1 −0.38

ES10 3.57 eV, 347.50 nm (f = 0.0014) HOMO → LUMO+2 0.18
HOMO → LUMO+3 0.47