Research Article

Theoretical Insight into the Spectral Characteristics of Fe(II)-Based Complexes for Dye-Sensitized Solar Cells—Part I: Polypyridyl Ancillary Ligands

Table 4

Selected absorption spectral properties of Fe(II)-based complexes (1, 4, and 6) and Ru(II)-based complexes (N3, black dye, and N886) in different organic solventsa,b.

Complexes (nm) Solution

Fe(II)-based complexes
15710.87CH3CN
47040.36CH3CN
66990.31CH3CN

Ru(II)-based complexes
N35341.42C2H5OH
Black dye6050.75C2H5OH
6110.73CH3CN
N886637C2H5OH

aFe(II)-based complexes are obtained from calculations at the B3LYP/6-31G* level, while Ru(II)-based complexes are obtained from experiments.
represents maximum absorption band; represents calculated oscillator strength (arb. unit) for Fe(II)-based complexes, and represents experimental molar extinction coefficient (M−1 cm−1) for Ru(II)-based complexes.