New insights into the two catalyst cycles of the Pt+-catalyzed oxidation of methane by oxygen: Spin-orbit coupling, spin-inversion probabilities, and kinetic information

► The computed SOC values are strong for the MECP. ► Intersystem crossing takes place with a large probability. ► The reactions are typical “two-state reactivity” (TSR) reaction. ► One transition state or intermediate does not determine the kinetics. ► TDTS (TOF-determining transition state) and the TDI (TOF-determining intermediate) are not adjacent.