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. 2020 Feb 27;5(9):4507–4531. doi: 10.1021/acsomega.9b03839

Table 4. Comparison of Electronic Absorption Wavelengths λMax (nm), Excitation Energies, Eex (eV), and Oscillator Strengths (f) Obtained by TD/DFT and ZIndo Calculation for the Model AzoFL and Other Compounds for π–π* Transition.

    trans-
 cis-
  
method properties DZ DFDZ AzoFL DZ DFDZ AzoFL FL
TD/DFTa,b λmax 178.97 189.32 423.53 205.43 ∼190.00 359.45 265.77
  Eex 6.9277 6.5490 2.9274 6.0355 6.4312 3.4492 4.6650
  f 0.0386 0.0111 1.5595 0.0277 0.0104 0.3765 0.2862
ZIndoc,d λmax 140.80 175.65 387.20 135.98 169.51 355.21 296.84
  Eex 8.8057 7.0586 3.2021 9.1177 7.3142 3.4905 4.1767
  f 0.4735 0.4028 1.5678 0.5269 0.3670 0.7533 0.4446
a

Using B3LYP/6-31+G(d,p).

b

From initial optimized geometry of B3LYP/6-31+G(d,p).

c

Using semi empirical ZIndo with predefined STO-3G basis set.

d

From initial optimized geometry of semi empirical AM1.