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1. Theoretical studies on the stability of molecular platinum catalysts for hydrogen productionElectronic supplementary information (ESI) available: Computational details, atomic coordinates, and orbital information. See DOI: 10.1039/b911019b.

Author

Lindsay E. Roy, Giovanni Scalmani, Rika Kobayashi, and Enrique R. Batista

Subjects
PLATINUM catalysts, HYDROGEN production, DENSITY functionals, CHEMICAL reduction, DISSOCIATION (Chemistry), LIGANDS (Chemistry), ALKYNES, CHLORIDES
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. [ABSTRACT FROM AUTHOR]

Published
2009
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