Catalytic properties of the ferryl ion in the solid state: a computational review

F Saiz, L Bernasconi - Catalysis Science & Technology, 2022 - pubs.rsc.org
The Fe (IV) O (ferryl) moiety plays a crucial role in a variety of biological processes involved
in the production and storage of chemical energy, including aerobic respiration and …

Data-driven ligand field exploration of Fe (iv)–oxo sites for C–H activation

GM Jones, BA Smith, JK Kirkland… - Inorganic Chemistry …, 2023 - pubs.rsc.org
High-valent Fe (IV)–oxo intermediates, found in enzyme active sites, are excellent targets for
biomimetic design of molecular catalysts for C–H bond activation. C–H bonds in inert …

Synthesis, Characterization, and Reactivity of Bispidine-Iron (IV)-Tosylimido Species

T Josephy, R Kumar, K Bleher, F Röhs… - Inorganic …, 2024 - ACS Publications
Reported are the synthesis and detailed studies of the iron (IV)-tosylimido complexes of two
isomeric pentadentate bispidine ligands (bispidines are 3, 7-diazabicyclo [3.3. 1] nonane …

Entropic influence on the generation of Fe (iv) O species at mononuclear Fe (ii) sites in metal–organic frameworks

F Saiz, L Bernasconi - Catalysis Science & Technology, 2023 - pubs.rsc.org
We study the oxidation of mononuclear Fe (II) centers in the metal–organic framework MOF-
74 in the presence of nitric oxide (NO), nitrogen dioxide (NO2), nitrous oxide (N2O), dinitrous …

Oxidative C–C/C–X coupling in organometallic nickel complexes: insights from DFT

G Sabapathi, P Venuvanalingam - New Journal of Chemistry, 2022 - pubs.rsc.org
Nickel-based catalysts are employed in organometallic transformations such as C–C/C–
heteroatom cross-coupling reactions. The work presented here describes the reactivity of …

Contemporary Concepts to Decipher the Reactivity of Paramagnetic Transition Metal Catalysts

A Sen, R Kumar, G Rajaraman - Handbook of CH …, 2022 - Wiley Online Library
In the past few decades, the mechanistic features of various first‐row transition metal‐oxo
dependent metalloenzymes and their biomimic models have been explored using various …

Transition Metal Computational Catalysis: Mechanistic Approaches and Development of Novel Performance Metrics

BA Smith - 2022 - trace.tennessee.edu
Computational catalysis is an ever-growing field, thanks in part to the incredible progression
of computational power and the efficiency offered by our current methodologies …