title: Theoretical studies on the stability of molecular platinum catalysts for hydrogen production.
abstract: We have performed DFT and TD-DFT calculations on Pt(dcbpy)Cl(2) () and [Pt(ttpy)phenylacetylide](+) ((+)) 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.
authors.affiliation: Theoretical Division, Los Alamos National Laboratory, Los Alamos, NM 87545, USA.
authors.forename: Lindsay E
authors.initials: LE
authors.lastname: Roy
authors.forename: Giovanni
authors.initials: G
authors.lastname: Scalmani
authors.forename: Rika
authors.initials: R
authors.lastname: Kobayashi
authors.forename: Enrique R
authors.initials: ER
authors.lastname: Batista