Sanibel Symposium

In this study, we have developed a complete catalytic cycle for Methane to Methanol (MTM) transformation by using quantum mechanical tools. Our proposed catalytic cycle comprises of three stages, namely C-H bond activation, oxidation and isomerization. Metal methoxide cation (CH₃OFe⁺) has been used as a catalyst to activate C-H bond transforming methane to methanol. Then an oxidant (N₂O) has been used to oxidize the metal to form metal oxide followed by an isomerization reaction that reproduces CH₃OFe⁺ to complete the catalytic cycle. Moreover, this catalytic pathway suppresses other side reactions. We have employed Multi Reference Configuration Interaction, Coupled Cluster and Density Functional Theorem calculations to construct the energy landscape. It has been found that multi-reference calculations are necessary to capture the complicated nature of the system. And in the future, this research will be expanded further by studying the effect of different ligands in this system.