Absorption spectrum and solvatochromism of the [Ru(4,4'-COOH-2,2'-bpy)(sub 2)(NCS)(sub 2)] molecular dye by time dependent density functional theory

The electronic, structural and spectroscopic properties of the [Ru(4,4'-COOH-2,2'-bpy)(sub 2)(NCS)(sub 2)] complex (N3) in vacuo and in ethanol and water solvents are investigated by means of combined Time dependent density functional theory (DFT/TD-DFT) calculations. DFT/TD-DFT calculations are capable of accurately describing the spectral features and solvatochromism of the N3 sensitizer.