Ethane C–H bond activation on the Fe( iv )–oxo species in a Zn-based cluster of metal–organic frameworks: a density functional theory study

This is the authors' abstract. We don't add key points for this paper.

. It is, however, thermodynamically at a disadvantage compared to the σ pathway on the quintet surface. Favorable d-d interaction on the Fe center and less steric hindrance from the equatorial ligands at the transition state are the key factors that cause the σ pathway on the quintet surface to have the lowest activation energy. All our calculations are of the cluster type and have been performed at the B3LYP-D3/def2-TZVP level of theory.