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

Table 1

Comparisons between calculated geometrical parameters of the [FeL₃]²⁺ using B3LYP at different basis sets in the gas phase with experimental values^a.

Parameters	B3LYP					Expt.
	DZVP	6-31G*	TZVP^b	6-311 + G^**b	DZVP^c	Reference [11]	Reference [13]
RFe-N1	1.992	1.997	2.027	2.022	2.017	1.967	1.965
RN-C2	1.359	1.347	1.342	1.344	1.347	1.338	1.353
RN-C6	1.373	1.363	1.356	1.358	1.361	1.359	1.352
RC2-C3	1.390	1.391	1.386	1.389	1.394	1.358	1.380
RC3-C4	1.395	1.396	1.389	1.391	1.396	1.380	1.377
RC4-C5	1.392	1.394	1.387	1.389	1.394	1.374	1.385
RC5-C6	1.391	1.394	1.394	1.396	1.400	1.377	1.384
RC6-C6′	1.466	1.472	1.473	1.475	1.478	1.471	1.473
∠N1–Fe–N2	81.5	81.3	80.3	80.5	80.8	81.8	81.5
∠N1–Fe–N3	88.4	88.2			88.7		90.7
∠N1–Fe–N5	95.1	95.3			95.4		94.1

^aBond lengths are in angstroms and angles are in degrees.
^bResults from [13].
^cResults from [19].