Dataset for Modelling Reaction Mechanisms Using Density Functional Theory: Mechanism of ortho ‐Hydroxylation by High‐Valent Iron‐Oxo Species

Abstract

Modelling reaction mechanisms using density functional theory is one of the popular routes to underpin the course of a chemical reaction. Although numerous publications have come out in this area, the pitfall of modelling such reactions and explicitly publishing the entire data set (structures, energies, coordinates, spin densities, etc.) which lead to the conclusions are scarce. Here we have attempted to set a trend wherein all the computed data to underpin the reaction mechanism of ortho ‐hydroxylation of aromatic compounds by high‐valent iron‐oxo complexes (Fe III –OOH, Fe IV =O, and Fe V =O) are collected. Since the structure, energetics and other details of the calculations can be employed in future to probe/understand the reactivity pattern of such species, establishing the data set is justified. Here by analysing the presented results we also discuss in brief the presented results.