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

Lindsay E. Roy; Giovanni Scalmani; Rika Kobayashi; Enrique R. Batista

doi:10.1039/b911019b

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

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

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27 Citations (Scopus)

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.

Original language	English
Pages (from-to)	6719-6721
Number of pages	3
Journal	Dalton Transactions
Issue number	34
DOIs	https://doi.org/10.1039/b911019b
Publication status	Published - 2009

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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)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.",

author = "Roy, {Lindsay E.} and Giovanni Scalmani and Rika Kobayashi and Batista, {Enrique R.}",

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AU - Scalmani, Giovanni

AU - Kobayashi, Rika

AU - Batista, Enrique R.

PY - 2009

Y1 - 2009

N2 - 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.

AB - 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.

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U2 - 10.1039/b911019b

DO - 10.1039/b911019b

M3 - Article

SN - 1477-9226

SP - 6719

EP - 6721

JO - Dalton Transactions

JF - Dalton Transactions

IS - 34

ER -

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

Abstract

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