Density functional study of the roles of chemical composition of di-transition-metal-substituted gamma-Keggin polyoxometalate anions

Article Abstract:

The roles of chemical composition (X, M and M(sub FW)) of di-transition-metal-substituted gamma-Keggin polytungstates and polymolybdates, [(X(super n+)O4)M2(OH)(sub 2)(M(sub FW))O32](super 8-n)-, on the geometry, electronic structure and magnetic properties of these species are investigated at the density functional level. The results have shown that the change of addenda atom M(sub FW) from W to Mo makes the geometry of Keggin cage slightly smaller and the J-coupling constant, as well as the energy gap deltaE(BS-HS), slightly larger.

Molybdenum Compounds, Analysis, Electric properties, Density functional theory, Magnetic properties, Structure

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A density functional study of the completion of the methane monooxygenase catalytic cycle. Methanol complex to MMOH resting state

Article Abstract:

The last stage in the oxidation of methane to methanol by the hydroxylase component of the MMO enzyme involves the conversion of the diferric methanol complex to the original Fe(III)-Fe(III) resting state (RS) form to complete the catalytic cycle. A series of intermediate structures and reaction steps are examined that can be involved in the closing stage reaction path.

Science & research, Enzymes, Other Basic Organic Chemical Manufacturing, Research, Methane, Oxidases, Chemistry, Physical and theoretical, Physical chemistry

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A density functional study of possible intermediates of the reaction of dioxygen molecule with non-heme iron complexes. 1. N-side versus O-side mechanism with water-free model

Article Abstract:

The study uses a hybrid density functional method to investigate mechanistic aspects of the biological activation of O2 catalyzed by methane monooxygenase (MMO). The study suggests that, if the protein backbone did not block the N-side, the O2 side molecule would most likely approach the dinuclear iron center form this side rather than from the O-side.

Nitrogen Compounds, Usage, Oxides, Density-functional theory

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