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Luca Bertini, Claudio Greco, Piercarlo Fantucci and Luca De Gioia TDDFT modeling of the CO-photolysis of Fe2(S2C3H6)(CO)6, a model of the [FeFe]-hydrogenase catalytic site International Journal of Quantum Chemistry 114

Version of Record online: 14 MAR 2014 | DOI: 10.1002/qua.24667

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Studies have suggested that the irradiation of [FeFe]-hydrogenase in a solution with near-UV light favors the ultrafast CO photolysis process, yielding the formation of an unsaturated species that successively binds a solvent molecule. Here, the mechanism of the photolysis process is unveiled by a detailed characterization of the electronic spectrum of the system and the topology of its excited states potential energy surface, using DFT and time-dependent DFT.

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