On the viability of ruthenium (II) N-heterocyclic carbene complexes as dye-sensitized solar cell (DSSCs): A theoretical study

Quantum chemical methods were applied to study the effect of deprotonation for the Ru(II) bpy complexes comprising carbene ligand with wingtip group. Red and blue shift, solvatochromism is explained with transition dipole moments. NTOs pair for optically excited singlet states are also illustrated. 3MLCT and 3 d-d triplet transitions are also discussed.