Theoretical Evidence for the Distance-Dependent Photoinduced Electron Transfer of Porphyrin-Oligothiophene-Fullerene Triads
Table 1
Selected electronic transition energies (eV) and the corresponding oscillator strengths (f), main compositions, and CI coefficients of nT-C60 and Por-nT-C60.
Compounds
Excited states
Transition energy (eV)a
CIc
Excited state propertyd
4T-C60
S1
1.7127 (724 nm)
0.0025
0.70104 (H→L)
ICT
S2
1.8154 (683 nm)
0.0002
0.70047 (H→L+1)
ICT
S19
2.8127 (441 nm)
1.2480
0.63249 (H→L+3)
LE (4T)
Por-4T-C60
S1
1.6171 (767 nm)
0.0001
0.67616 (H→L)
CT
2.6127 (475 nm)
0.2022
0.52142 (H-8→L+1)
LE (F)
2.6146 (474 nm)
0.9764
0.59820 (H→L+5)
CT
8T-C60
S1
1.5079 (822 nm)
0.0030
0.69760 (H→L)
ICT
S2
1.6129 (769 nm)
0.0003
0.69703 (H→L+1)
ICT
S10
2.1813 (568 nm)
2.9247
0.68669 (H→L+3)
LE (8T)
Por-8T-C60
S1
1.4949 (829 nm)
0.0031
0.69223 (H→L)
CT
S7
1.9918 (622 nm)
0.0092
0.62072 (H-2→L)
ICT
S10
2.0660 (600 nm)
2.2460
0.58463 (H→L+3)
CT
12T-C60
S1
1.4746 (841 nm)
0.0025
0.68307 (H→L)
ICT
S2
1.5792 (785 nm)
0.0001
0.68245 (H→L+1)
ICT
S7
1.9785 (627 nm)
4.2837
0.68219 (H→L+3)
LE (12T)
Por-12T-C60
S1
1.4899 (832 nm)
0.0002
0.67812 (H→L)
CT
S8
1.9462 (637 nm)
3.7154
0.55718 (H→L+3)
CT
S9
1.9543 (634 nm)
0.9797
0.57073 (H-2→L+1)
CT
aThe numbers in parentheses are the transition energy in wavelength. bOscillator strength. cCI coefficients are in absolute values. H stands for HOMO, and L stands for LUMO. dF and nT in parentheses present that the density is localized on the fullerene and thiophenes units, respectively. ICT presents the complete charge transfer state of nT-C60, and CT presents the partly charge transfer state of Por-nT-C60.
