Iron(II) and ruthenium(II) complexes with polypyridine derivatives as sensitizers for DSSC: the structure and spectral properties, as studied by quantum chemistry methods

摘要

Density functional calculations of the geometries, electronic structures, and spectral properties of a series of iron(II) and ruthenium(II) complexes with 4,4A ',4A ',4A ' A '-substituted 2,2A ':6A ' 2A ' A ':6A ' A ',2A ' A ' A '-quaterpyridines were carried out. A high-spin state is characteristic of the iron(II) complexes with Cl-, NO-, CNS-, and I- as axial ligands while a low-spin state is characteristic of the iron(II) complex with a CN- axial ligand. Calculations of the complexes with the nitroxide ligand predict intense absorption in a wide wavelength range up to the IR region.