Species λab f Assignment
1 365 0.85 HOMO-1 LUMO (0.70)
HOMO-1 LUMO+2 (0.12)
2 365 0.62 HOMO → LUMO (-0.31)
HOMO → LUMO+1 (-0.32)
HOMO-1 → LUMO (0.43)
3 365 0.52 HOMO → LUMO (0.60)
HOMO → LUMO+2 (0.14)
4 370 0.60 HOMO → LUMO (0.59)
HOMO → LUMO+2 (0.12)
5 365 0.57 HOMO → LUMO (0.58)
HOMO → LUMO+1 (0.17)
6 368 0.59 HOMO → LUMO (0.45)
HOMO → LUMO+1 (0.20)
HOMO LUMO+2 (0.22)
Expa 360    
a Experimental data for 1 in chloroform [25].
Table 2: The absorption wavelengths λabs (in nm), the oscillator strength f, and main assignments (coefficient) of 1–6 in chloroform obtained at the TD-B3LYP/6- 31G(d,p)//B3LYP/6-31G(d,p) level, along with available experimental data.