Syntheses, characterization, crystal structures and applications as sensitizers in solar cells of novel heteroleptic Cu(I) complexes containing nitrile-substituted 2,2'-bipyridyl ligands.

Two novel Cu(I) tetradentate heteroleptic complexes, including nitrile-substituted bipyridines that can be anchored to semiconductor surfaces to be assembled in DSSCs, were synthesized and characterized by spectroscopic and electrochemical techniques. The crystal structures of both species were determined by X-ray diffraction. Results from DFT and TD-DFT calculations were found to be consistent with the experimental data.