Dr. Ravi Kumar

My research interests lie in the field of computational inorganic chemistry, particularly in studying the electronic structures and reactivity of transition metal complexes. I aim to investigate catalytic mechanisms and design new materials for sustainable applications using quantum mechanical methods and density functional theory (DFT). I am also exploring the role of microsolvation and solvent effects in enhancing catalytic processes.

Selected Publications

1. The Fully Oxidized State of the Glutamate Coordinated O2-Tolerant [NiFe]-Hydrogenase Shows a Ni(III)/Fe(III) Open-Shell Singlet Ground State. J. Am. Chem. Soc. 2023, 145, 10954–10959.
2. Rebound or Cage Escape? The Role of the Rebound Barrier for the Reactivity of Non‐Heme High‐Valent Fe^IV=O species. Chem. Eur. J. 2024, 30, e202303300.
3. Synthesis, Characterization, and Reactivity of Bispidine-Iron(IV)-Tosylimido Species. Inorg. Chem. 2024, 63, 12109–12119. 
4. A Six-Coordinate High-Spin FeIV=O Species of Cucurbit[5]uril: A Highly Potent Catalyst for C-H Hydroxylation of Methane, If synthesized. Chem. Commun. 2021, 57, 13760-13763.
5. Mechanistic Insights into the Oxygen Atom Transfer Reactions by Nonheme Manganese Complex: A Computational Case Study on the Comparative Oxidative Ability of Manganese-Hydroperoxo vs High-Valent MnIV═O and MnIV–OH Intermediates. Inorg. Chem. 2021, 60, 12085-12099. 
6. Role of oxidation state, ferryl-oxygen, and ligand architecture on the reactivity of popular high-valent Fe^IV= O species: A theoretical perspective. Coord. Chem. Rev. 2020, 419, 2133977.
7. Comparative oxidative ability of iron (III)-iodosylarene vs. high-valent iron (IV/V)-oxo species: Is lower oxidation state a key to enhance selectivity in organic transformations? J. Indian Chem. Soc. 2019, 96, 825-836. 
8. Axial vs. Equatorial Ligand Rivalry in Controlling the Reactivity of Iron(IV)‐Oxo Species: Single‐State vs. Two‐State Reactivity. Chem. Eur. J. 2018, 24, 6818-6827.
9. Computational Insight Into Hydroamination of an Activated Olefin, As Catalyzed by a 1,2,4-Triazole-Derived Nickel(II) N-heterocyclic Carbene Complex. Inorg. Chem. 2017, 56, 14859-14869.