Mechanism of Thermal Reversal of the (Fulvalene)tetracarbonyldiruthenium Photoisomerization: Toward Molecular Solar-Thermal Energy Storage

Mechanism of Thermal Reversal of the (Fulvalene)tetracarbonyldiruthenium Photoisomerization: Toward Molecular Solar-Thermal Energy Storage

A closer look at the title reaction pinpoints a surprising mechanism—a relatively rapid preequilibrium between cyclopentadienyl complex 2 and fulvalene diradical complex 1 precedes the rate‐determining anti–syn rotation and formation of the RuRu bond. The computed energy values agree well with all...

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Veröffentlicht in:Angewandte Chemie (International ed.) 2010-11, Vol.49 (47), p.8926-8929
Hauptverfasser: Kanai, Yosuke, Srinivasan, Varadharajan, Meier, Steven K, Vollhardt, K. Peter C, Grossman, Jeffrey C
Format: Artikel
Sprache:eng
Schlagworte:
ab initio calculations
ABSORPTION
ATOMS
CAPACITY
CHEMICAL BONDS
CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
CC activation
ELECTRONS
ENERGY STORAGE
FUNCTIONALS
HEAT TRANSFER
isomerization
KINETICS
MIRRORS
photochemistry
ruthenium
SCALARS
SOLAR ENERGY
SOLAR THERMAL POWER PLANTS
SPIN
STORAGE
STORED ENERGY
SUN
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Beschreibung
Zusammenfassung:A closer look at the title reaction pinpoints a surprising mechanism—a relatively rapid preequilibrium between cyclopentadienyl complex 2 and fulvalene diradical complex 1 precedes the rate‐determining anti–syn rotation and formation of the RuRu bond. The computed energy values agree well with all experimental data, including saturation kinetics for the trapping of the intermediate by CCl4. TS=transition state.
ISSN:1433-7851
1521-3773
DOI:10.1002/anie.201002994