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Zampella, Giuseppe, Fantucci, Piercarlo, De Gioia, Luca (2010) DFT characterization of the reaction pathways for terminal- to μ-hydride isomerisation in synthetic models of the [FeFe]-hydrogenase active site. Chemical Communications, 46 (46). 8824pp. doi:10.1039/c0cc02821e

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Reference TypeJournal (article/letter/editorial)
TitleDFT characterization of the reaction pathways for terminal- to μ-hydride isomerisation in synthetic models of the [FeFe]-hydrogenase active site
JournalChemical Communications
AuthorsZampella, GiuseppeAuthor
Fantucci, PiercarloAuthor
De Gioia, LucaAuthor
Year2010Volume46
Issue46
PublisherRoyal Society of Chemistry (RSC)
DOIdoi:10.1039/c0cc02821eSearch in ResearchGate
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Mindat Ref. ID8136640Long-form Identifiermindat:1:5:8136640:4
GUID0
Full ReferenceZampella, Giuseppe, Fantucci, Piercarlo, De Gioia, Luca (2010) DFT characterization of the reaction pathways for terminal- to μ-hydride isomerisation in synthetic models of the [FeFe]-hydrogenase active site. Chemical Communications, 46 (46). 8824pp. doi:10.1039/c0cc02821e
Plain TextZampella, Giuseppe, Fantucci, Piercarlo, De Gioia, Luca (2010) DFT characterization of the reaction pathways for terminal- to μ-hydride isomerisation in synthetic models of the [FeFe]-hydrogenase active site. Chemical Communications, 46 (46). 8824pp. doi:10.1039/c0cc02821e
In(2010) Chemical Communications Vol. 46 (46) Royal Society of Chemistry (RSC)

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Zampella, Giuseppe, Fantucci, Piercarlo, Gioia, Luca De (2009) Unveiling How Stereoelectronic Factors Affect Kinetics and Thermodynamics of Protonation Regiochemistry in [FeFe] Hydrogenase Synthetic Models: A DFT Investigation. Journal Of The American Chemical Society, 131 (31) 10909-10917 doi:10.1021/ja902727z
Bertini, Luca, Greco, Claudio, Bruschi, Maurizio, Fantucci, Piercarlo, De Gioia, Luca (2010) CO Affinity and Bonding Properties of [FeFe] Hydrogenase Active Site Models. A DFT Study. Organometallics, 29. 2013-2025 doi:10.1021/om900658b
Greco, Claudio, Zampella, Giuseppe, Bertini, Luca, Bruschi, Maurizio, Fantucci, Piercarlo, De Gioia, Luca (2007) Insights into the Mechanism of Electrocatalytic Hydrogen Evolution Mediated by Fe2(S2C3H6)(CO)6:  The Simplest Functional Model of the Fe-Hydrogenase Active Site. Inorganic Chemistry, 46 (1) 108-116 doi:10.1021/ic061168+
Bertini, Luca, Barbieri, Valentina, Fantucci, Piercarlo, Gioia, Luca De, Zampella, Giuseppe (2011) DFT characterization of key intermediates in thiols oxidation catalyzed by amavadin. Dalton Transactions, 40 (30). 7704pp. doi:10.1039/c1dt10103j
Zampella, Giuseppe, Bruschi, Maurizio, Fantucci, Piercarlo, De Gioia, Luca (2005) DFT Investigation of H2Activation by [M(NHPnPr3)(‘S3‘)] (M = Ni, Pd) Insight into Key Factors Relevant to the Design of Hydrogenase Functional Models. Journal Of The American Chemical Society, 127 (38) 13180-13189 doi:10.1021/ja0508424
Filippi, Giulia, Arrigoni, Federica, Bertini, Luca, De Gioia, Luca, Zampella, Giuseppe (2015) DFT Dissection of the Reduction Step in H2 Catalytic Production by [FeFe]-Hydrogenase-Inspired Models: Can the Bridging Hydride Become More Reactive Than the Terminal Isomer?. Inorganic Chemistry, 54 (19) 9529-9542 doi:10.1021/acs.inorgchem.5b01495
Bruschi, Maurizio, De Gioia, Luca, Zampella, Giuseppe, Reiher, Markus, Fantucci, Piercarlo, Stein, Matthias (2004) A theoretical study of spin states in Ni-S4 complexes and models of the [NiFe] hydrogenase active site. JBIC Journal of Biological Inorganic Chemistry, 9 (7) 873-884 doi:10.1007/s00775-004-0588-2
Greco, Claudio, Fantucci, Piercarlo, De Gioia, Luca, Suarez-Bertoa, Ricardo, Bruschi, Maurizio, Talarmin, Jean, Schollhammer, Philippe (2010) Electrocatalytic dihydrogen evolution mechanism of [Fe2(CO)4(κ2-Ph2PCH2CH2PPh2)(μ-S(CH2)3S)] and related models of the [FeFe]-hydrogenases active site: a DFT investigation. Dalton Transactions, 39 (31). 7320pp. doi:10.1039/b926040d
Greco, Claudio, Bruschi, Maurizio, Heimdal, Jimmy, Fantucci, Piercarlo, De Gioia, Luca, Ryde, Ulf (2007) Structural Insights into the Active-Ready Form of [FeFe]-Hydrogenase and Mechanistic Details of Its Inhibition by Carbon Monoxide. Inorganic Chemistry, 46 (18) 7256-7258 doi:10.1021/ic701051h
Zampella, Giuseppe, Fantucci, Piercarlo, Pecoraro, Vincent L., De Gioia, Luca (2005) Reactivity of Peroxo Forms of the Vanadium Haloperoxidase Cofactor. A DFT Investigation. Journal Of The American Chemical Society, 127 (3) 953-960 doi:10.1021/ja046016x
Bertini, Luca, Greco, Claudio, De Gioia, Luca, Fantucci, Piercarlo (2009) DFT/TDDFT Exploration of the Potential Energy Surfaces of the Ground State and Excited States of Fe2(S2C3H6)(CO)6: A Simple Functional Model of the [FeFe] Hydrogenase Active Site. The Journal of Physical Chemistry A, 113 (19). 5657-5670 doi:10.1021/jp809347h
 
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