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Kinetic isotope effects in a C-H bond dissociation by the iron-oxo species of cytochrome P450

Article Abstract:

Kinetic isotope effects (KIEs) in ethane hydroxylation by a compound I model of cytochrome P450 are described at the B3LYP level of density functional theory. Density functional theory calculations reveals that the transition state for the H-atom abstraction involves a linear (Fe)O...H...C array and that the resultant radical species with a spin density of nearly one is bound to an iron-hydroxo complex, followed by recombination and release of product ethanol.

Cytochromes, Ethanes, Ethane

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QM/MM study of the mononuclear non-heme iron active site of phenylalanine hydroxylase

Article Abstract:

The reaction pathway and energetics for the hydroxylation of L-phenylalanine have been analyzed by a combined quantum mechanical/molecular mechanical (QM/MM) method and a conventional QM method. The QM calculations suggest that the oxygen insertion mechanism has been energetically more favorable.

Quantum theory, Quantum mechanics, Hydroxylases, Phenylalanine, Structure

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The role of fullerene hemispheres in determining structural features of finite-length carbon nanotubes

Article Abstract:

Density functional theory (DFT) calculations is used to analyze geometrical and electronic features of the armchair C(sub 40+20n) and zigzag C(sub 42+18n) nanotubes capped with fullerene hemispheres, in which n is the number of cyclic cis- and trans-polyene chains involved in the nanotubes.

Carbon, Properties, Nanotubes, Fullerenes

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