Combined experimental and DFT-TDDFT computational study of photoelectrochemical cell ruthenium sensitizers

It presents a combined experimental and computational study of several ruthenium(II) sensitizers originated from the [Ru(dcbpyH(sub 2))(sub 2)(NCS)(sub 2)], N3, and [Ru(dcbpyH(sub 2))(tdbpy)(NCS)(sub 2)], N621, (dcbpyH(sub 2) = 4,4'-dicaboxy-2,2'-bipyridine, tdbpy = 4,4'-tridecyl-2,2'-bipyridine) complexes, an extensive Density Functional Theory (DFT)-Time Dependent DFT study of these sensitizers in solution was performed. Obtained theoretical result on the role of protnation in the interacting dye-semiconductor systems is in progress.