Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary Ligands
Table 3
Selected excitation energies (E, nm), oscillator strength , and relative orbital contributions of the absorption spectra of Fe(II)-based complexes calculated at the B3LYP/6-31G* level in MeCN solution.
Compositions
1
633.5
0.022
H−0→L + 1 (87%)
594.4
0.029
H−1→L + 0 (76%)
559.4
0.054
H−2→L + 1 (84%)
445.3
0.060
H−3→L + 0 (55%) H−0→L + 3 (41%)
442.9
0.033
H−3→L + 1 (66%) H−0→L + 2 (23%)
431.1
0.023
H−1→L + 2 (82%)
415.6
0.022
H−2→L + 3 (95%)
395.1
0.070
H−4→L + 0 (61%)
361.2
0.032
H−3→L + 2 (33%) H−6→L + 1 (21%)
4
766.8
0.017
H−1→L + 0 (93%)
693.0
0.026
H−0→L + 0 (87%) H−1→L + 1 (11%)
609.4
0.031
H−0→L + 1 (96%)
473.4
0.064
H−0→L + 2 (84%)
471.1
0.054
H−1→L + 2 (92%)
422.5
0.016
H−6→L + 0 (86%)
6
724.5
0.014
H−1→L + 0 (93%)
682.4
0.018
H−0→L + 0 (85%)
561.5
0.048
H−0→L + 1 (90%)
507.0
0.020
H−4→L + 8 (34%) H−2→L + 8 (34%) H−1→L + 2 (26%)
493.4
0.018
H−1→L + 1 (64%) H−0→L + 0 (12%)
396.2
0.023
H−0→L + 3 (96%)
350.1
0.024
H−7→L + 0 (28%) H−0→L + 5 (25%) H−1→L + 4 (22%)
aOnly oscillator strength and orbital percentage >10% are reported, where H stand for HOMO and L for LUMO.
