Determination of active sites based on unified analysis of potential energy profile in chemical reaction: Application to C-H activation of methane by Ti(IV)-imido complex

An index θ is determined to characterize the potential energy profile in a chemical reaction. An approximate value θ (ε) with the energy threshold ε is adopted to determine the active sites in the reaction. This figure illustrates θ(ε) with respect to ε in case of C-H activation reaction of methane by Ti(IV)-imido complex.