54
2 Actual Potentials of Theoretical Chemistry: What Can Be Obtained
Fig. 2.45 Calculated UV-vis spectrum of (Z)-1,2-di(1-pyrenyl)disilene containing bulky Eind
(1,1,3,3,5,5,7,7-octaethyl-s-hydrindacen-4-yl) groups in vacuum (C 1 symmetry) comparable with
those in Fig. 2.44. The calculation was performed by TD-DFT/B3LYP/6-31G**. Reprinted with
permission from Kobayashi et al. (2016). Copyright 2016 American Chemical Society
Table 2.14 Calculated data of the main optical absorption of the 1-pyrenyldisilene derivative with
the Eind groups a in vacuum
Condition b Excitated state Absorption
Wavelength (nm) Oscillator strength Corresponding
transition with the
coefficient
S 0 → S 1
at R(S 0 )
1
565.96
0.1025
HOMO → LUMO
0.6982
2
537.76
0.1141
HOMO → LUMO
+ 1 0.6966
S 0 → S 1
at R(S 1 ) c
1
765.46
0.0716
HOMO → LUMO
0.7032
2
617.37
0.1427
HOMO → LUMO
+ 1 −0.6910
a Eind = 1,1,3,3,5,5,7,7-octaethyl-s-hydrindacen-4-yl
b The S 0 and S 1 geometries (R(S 0 ) and R(S 1 )) were optimized by DFT/B3LYP/6-31G** and TDDFT/B3LYP/6-31G**, respectively. The absorption data were obtained by the TD-DFT scheme
from Kobayashi et al. (2016)
c The absorption wavelengths are regarded as those of the fluorescent emission in Fig. 2.49