Theoretical studies on the stability of molecular platinum catalysts forhydrogen production

摘要

We have performed DFT and TD-DFT calculations onPt(dcbpy)CI, (1) and [Pt(ttpy)phenylacetylider (r) to studythe stability of these Pt(II) species upon reduction andphotoexcitation; we found that while these compounds arestable upon reduction, photoexcitation of the reduced speciesleads to dissociation of the ligand set.