Intramolecular excited state electron-transfer processes are often the key components of schemes for photocatalysis and solar energy conversion. Such processes mediated by transition metal excited states have been of particular interest for some time due to the strong visible region absorptivities of some transition metal complexes in their ground states. We have used density functional theory to investigate the singlet and triplet metal-to-ligand charge-transfer (MLCT) states and metal-centered (MC) excited states of ruthenium complexes with amine, pyridine, pyrazine and bipyridine ligands. The computational results are compared with the experimental absorption and emission spectra and the excited state lifetimes. The calculated energy barriers between the MLCT and MC states correlate with some of the dramatic differences in 77 K emission lifetimes.

DFT studies of intramolecular electron-transfer in some ruthenium(II) pyridine, pyrazine, and bipyridine complexes

248th National Meeting (2014)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.