Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary Ligands
Table 2
Selected geometrical parameters of the polypyridyl Fe(II)-based complexes calculated at the B3LYP/6-31G* level in MeCN solution and N3 calculated at the B3LYP/SDD level in MeCN solutiona,b.
Parameters
1
1′
2
3
4
5
6
N3
1.981
2.018
1.984
1.992
1.990
1.897
1.881
2.083
1.979
2.018
1.981
1.991
1.954
2.000
2.062
2.076
1.979
2.019
1.981
1.991
1.991
1.999
2.063
2.076
1.980
2.019
1.984
1.992
1.877
1.897
1.880
2.083
1.945
1.945
1.947
1.992
1.946
1.999
1.933
2.066
1.945
1.944
1.947
1.991
1.947
2.000
1.933
2.066
∠N1–M–N2
81.5
80.3
81.5
81.3
98.3
81.0
80.5
78.6
∠N2–M–N3
91.0
101.6
90.9
88.2
98.3
91.4
116.8
92.7
∠N3–M–N4
81.5
80.3
81.5
81.4
81.7
81.0
80.5
78.6
∠N5–M–N6
91.0
179.9
90.8
81.3
178.6
91.4
173.4
90.1
∠N1–N2–N3–N4
−111.2
22.8
−111.4
−110.8
−0.1
−106.0
0.1
−112.6
aBond lengths are in angstroms, and angles are in degrees.
bM presents Fe in Fe(II)-based complexes and Ru in N3.
