Studies of Orbital Principle for Methane Activation Using Computational Quantum Chemistry

using density functional theory calculations. An important feature in the reaction is the spin crossover between the high-spin and low-spin potential energy surfaces in particular in the C–H activation process, the energy barrier of which is significantly decreased by the spin inversion. These mechanistic insights are reasonably extended to Fe, Co, Ni, and Cu-exchanged zeolites and IrO 2 and β-PtO 2 (110) surfaces.