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Mechanism of H−H Activation by Nickel−Iron Hydrogenase

✍ Scribed by Pavlov, Maria; Siegbahn, Per E. M.; Blomberg, Margareta R. A.; Crabtree, Robert H.

Book ID
121444479
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
157 KB
Volume
120
Category
Article
ISSN
0002-7863

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The density functional theory DFT method B3LYP has been used to investigate the catalytic mechanism of Ni᎐Fe hydrogenases in light of new experimental data on the structure. The reaction pathway suggested in previous theoretical work is now slightly modified. In the reaction mechanism proposed in th