A computational examination on the structure, spin-state energetics and spectroscopic parameters of high-valent FeIVNTs species†
Abstract
The imidoiron(IV) species are relatively less explored compared to the oxoiron(IV) intermediates. Recently, generation and characterization of a novel imido/oxoiron(IV) species ([(N4Py)FeIVX]2+ X = NTs; 1, O; 2) has been reported with an S = 1 ground state. Although the ground state for 1 and 2 are the same, they are reported to be distinctly different in other aspects. Unlike the oxoiron(IV) species, the Fe(IV) and nitrene combination in 1 lead to eight different spin states. Bearing in mind the complexity arising here, we have undertaken a detailed DFT study on this transient intermediate and probed its electronic structure and bonding in comparison to the oxoiron(IV) unit. Our Molecular Orbital, Energy