52
2 Actual Potentials of Theoretical Chemistry: What Can Be Obtained
Absorbance
Wavelength (nm)
Fig. 2.41 Experimental UV-vis absorption spectra of the benzotrithiopehene derivative with
decreasing temperature from 60 to 10 °C in steps of 1 °C in MCH solution of the concentration of 5.0 × 10 −6 mol/l. Reprinted with permission from Ikeda et al. (2017). Copyright 2017
American Chemical Society
HOMO-1
-7.6480 eV
HOMO
-7.6480 eV
LUMO
-0.1646 eV
LUMO+1
-0.1646 eV
Fig. 2.42 MO patterns and their energies concerning the main peak of the UV-vis absorption of
the benzotrithiophene derivative in vacuum (C 3 symmetry) obtained by DFT/ωB97X-D/6-31G**
2 Actual Potentials of Theoretical Chemistry: What Can Be Obtained
Absorbance
Wavelength (nm)
Fig. 2.41 Experimental UV-vis absorption spectra of the benzotrithiopehene derivative with
decreasing temperature from 60 to 10 °C in steps of 1 °C in MCH solution of the concentration of 5.0 × 10 −6 mol/l. Reprinted with permission from Ikeda et al. (2017). Copyright 2017
American Chemical Society
HOMO-1
-7.6480 eV
HOMO
-7.6480 eV
LUMO
-0.1646 eV
LUMO+1
-0.1646 eV
Fig. 2.42 MO patterns and their energies concerning the main peak of the UV-vis absorption of
the benzotrithiophene derivative in vacuum (C 3 symmetry) obtained by DFT/ωB97X-D/6-31G**