Unveiling the potential of scandium complexes for methane C–H bond activation: a computational study

Abstract

Nowadays, the development of a less expensive and cleaner process that can allow methane conversion to more reactive and value-added chemical species remains a great challenge in chemistry. In many different mechanisms, C–H bond activation is a crucial step during methane conversion. However, it is difficult to accomplish due to the CH₄ thermochemical properties. The current work uses DFT calculations to explore the potential of proposed Sc(I) complexes towards methane C–H bond activation. Scandium complexes bearing anionic and neutral ligands were explored. These ligands encompass systems from the imidazolin-2-iminato, β-diketiminate, N-heterocyclic carbene and N-heterocyclic olefin families. As shown by the energy barriers, all the explored complexes were found to be able to activate the methane C–H bond under mild conditions, which raises new avenues for methane utilization. Besides, this type of fundamental study is also expected to impact new routes for Sc redox catalytic processes.