50
2 Actual Potentials of Theoretical Chemistry: What Can Be Obtained
Wavelength (nm)
S
O
N
Oscillator strength (arb. units)
(a)
(b)
Fig. 2.39 a Calculated absorption spectrum at b the optimized structure of the benzotrithiophene
derivative in vacuum (C 3 symmetry). The calculation was performed by DFT/ωB97X-D/6-31G**
and the absorption data were obtained by the TD-DFT scheme (see Table 2.13)
Wavelength (nm)
N
S
O
(b)
Oscillator strength (arb. units)
(a)
Fig. 2.40 a Calculated absorption spectrum at b the optimized structure of the benzotrithiophene
derivative in methylcyclohexane (MCH) solution (C 1 symmetry). The calculation was performed
by DFT/ωB97X-D/6-31G** and the absorption data were obtained by the TD-DFT scheme (see
Table 2.13)
usual that UV-visi absorption measurement for molecules is performed in the solution, the calculated data for the same molecule in methylcyclohexane (MCH) solution is shown in Fig. 2.40 with the optimized molecular structure therein. The solvent
effect by the conventional solvents can be incorporated into the calculation in terms
of the polarizable continuum model (PCM). It is noted that the optimized structure
is slightly different compared with that in vacuum (from C 3 to C 1 symmetry) and
2 Actual Potentials of Theoretical Chemistry: What Can Be Obtained
Wavelength (nm)
S
O
N
Oscillator strength (arb. units)
(a)
(b)
Fig. 2.39 a Calculated absorption spectrum at b the optimized structure of the benzotrithiophene
derivative in vacuum (C 3 symmetry). The calculation was performed by DFT/ωB97X-D/6-31G**
and the absorption data were obtained by the TD-DFT scheme (see Table 2.13)
Wavelength (nm)
N
S
O
(b)
Oscillator strength (arb. units)
(a)
Fig. 2.40 a Calculated absorption spectrum at b the optimized structure of the benzotrithiophene
derivative in methylcyclohexane (MCH) solution (C 1 symmetry). The calculation was performed
by DFT/ωB97X-D/6-31G** and the absorption data were obtained by the TD-DFT scheme (see
Table 2.13)
usual that UV-visi absorption measurement for molecules is performed in the solution, the calculated data for the same molecule in methylcyclohexane (MCH) solution is shown in Fig. 2.40 with the optimized molecular structure therein. The solvent
effect by the conventional solvents can be incorporated into the calculation in terms
of the polarizable continuum model (PCM). It is noted that the optimized structure
is slightly different compared with that in vacuum (from C 3 to C 1 symmetry) and