Theoretical studies of manganese and iron superoxide dismutases: Superoxide binding and superoxide oxidation

Article Abstract:

Density-functional calculations indicate that the second sphere of coordination around the metal centers of manganese and iron superoxide dismutases (MnSODs and FeSODs) plays an important role in the binding of O2(sup -). Results show that superoxide oxidation by Mn- or Fe- containing superoxide dismutases is facilitated by a cooperative effect between superoxide binding, protonation of the OH(sup -) bound to the metal and electron transfer from the superoxide molecule to the oxidized metal.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Manganese Compounds, Usage, Oxidation-reduction reaction, Oxidation-reduction reactions, Superoxide dismutase

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The Ti(sub 8)C(sub 12) metcar: A new model catalyst for hydrodesulfurization

Article Abstract:

A study is conducted to examine the elementary reaction steps and barriers for thiophene hydrodesulfurization (HDS) on a Ti(sub 8)C(sub 12) nanoparticle with the help of density functional theory. The results indicate that the catalytic activity of Ti(sub 8)C(sub 12) can be associated with its unique structure that is quite different from that of bulk metal carbides.

Spectra, Carbides, Thiophene

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Chemical activity of iron in [2Fe-2]-protein centers and FeS2(100) surfaces

Article Abstract:

A density-functional calculation is used to determine the structure of the [2Fe-2S] center in the split-Soret cytochrome c (Ssc). The chemical reactivity of [2Fe-2S] center toward O2, CO, NO, and H2O is examined.

Science & research, New York, Research, Iron compounds, Cytochrome c, Chemical properties

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