Influence of the number of anchor groups on the photophysical properties of coordination compounds as components of dye-sensitized solar cells

The geometry, electronic structure and properties, and composition of frontier molecular orbitals of the Fe^II complex with 4,4´,4´´,4´´´-substituted 2,2´:6´,2´´:6´´,2´´´-quaterpyridine were examined using quantum chemical simulation. This compound was proposed for use as a photoactive component in dye-sensitized solar cells. The regularities were established of the influence of the number of carboxyl groups in the molecular structure on the composition and energy of the frontier orbitals determining the electronic absorption spectra of the studied compounds. The presence of two COOH groups in the structure of the studied complex is the most optimal for use as a sensitizer.