DFT and TD-DFT Investigation of a Charge Transfer Surface Resonance Raman Model of N3 Dye Bound to a Small TiO2 Nanoparticle.

ABSTRACT: Raman spectroscopy is an important method for studying the configuration of Ru bipyridyl dyes on TiO2. We studied the [Ru(II)(4,4'-COOH-2,2'-bpy)2(NCS)2)] dye (N3) adsorbed on a (TiO2)5 nanoparticle using Density Functional Theory, DFT, to optimize the geometry of the complex and to simulate normal Raman scattering, NRS, for the isolated N3 and the N3-(TiO2)5 complex. Two configurations of N3 are found on the surface both anchored with a carboxylate bridging bidentate linkage but one with the two NCS ligands directed away from the surface and one with one NSC tilted away and the other NCS interacting with the surface. Both configurations also had another -COOH group hydrogen bonded to a Ti-O dangling bond. These configurations can be distinguished from each other by Raman bands at 2104 and

SUBMITTER: Birke RL 

PROVIDER: S-EPMC8226483 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature