Theoretical studies on the stability of molecular platinum catalysts for hydrogen production

Abstract

We have performed DFT and TD-DFT calculations on Pt(dcbpy)Cl2 (1) and [Pt(ttpy)phenylacetylide]+ (2+) to study the stability of these Pt(II) species upon reduction and photoexcitation; we found that while these compounds are stable upon reduction, photoexcitation of the reduced species leads to dissociation of the ligand set.