6
K. Yoshizawa and M. Miyanishi
Fig. 3 Molecular orbitals of methane constructed from the cubic H 4 fragment (left) and the central
carbon atom (right), where labels t are threefold degenerate orbitals
Hückel level of theory. We have considered and calculated how the C–H activation
of methane and its hydroxylation take place by the specific enzyme systems and
related metal-oxo species [11].
2.2 Orbital Concept for Methane Activation Based
on Second-Order Perturbation
We consider that the C–H bond activation of methane can take place through the intermolecular interactions between methane and the active metal sites of the enzymes
and catalysts. The strength of the interactions is determined by second-order perturbation, or orbital interaction, which gives a theoretical background of frontier orbital
theory by Fukui and the Woodward–Hoffmann rules. The interaction energy ΔΔ i is
K. Yoshizawa and M. Miyanishi
Fig. 3 Molecular orbitals of methane constructed from the cubic H 4 fragment (left) and the central
carbon atom (right), where labels t are threefold degenerate orbitals
Hückel level of theory. We have considered and calculated how the C–H activation
of methane and its hydroxylation take place by the specific enzyme systems and
related metal-oxo species [11].
2.2 Orbital Concept for Methane Activation Based
on Second-Order Perturbation
We consider that the C–H bond activation of methane can take place through the intermolecular interactions between methane and the active metal sites of the enzymes
and catalysts. The strength of the interactions is determined by second-order perturbation, or orbital interaction, which gives a theoretical background of frontier orbital
theory by Fukui and the Woodward–Hoffmann rules. The interaction energy ΔΔ i is