Dr. Ravi Kumar

Meine Forschungsinteressen liegen im Bereich der rechnergestützten anorganischen Chemie, insbesondere bei der Untersuchung der elektronischen Strukturen und der Reaktivität von Übergangsmetallkomplexen. Mein Ziel ist es, katalytische Mechanismen zu untersuchen und mit Hilfe quantenmechanischer Methoden und der Dichtefunktionaltheorie (DFT) neue Materialien für nachhaltige Anwendungen zu entwickeln. Außerdem untersuche ich die Rolle der Mikrosolvatation und von Lösungsmitteleffekten bei der Verbesserung von katalytischen Prozessen.

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.