You are cordially invited to attend the seminar organized by the Department of Chemistry.
Title: A Biomimetic Approach to Understanding the Reactivity of Heme and Non-Heme Iron–Oxo Species: A Theoretical Perspective
Speaker: Dr. Mursaleem Ansari
Date: 16/06/2026, Tuesday
Time: 12:30 (Turkiye Time)
This is an online seminar. To request event details please send a message to department.
A Biomimetic Approach to Understanding the Reactivity of Heme and Non-Heme Iron–Oxo Species: A Theoretical Perspective
One of the major challenges in chemistry is the selective activation of strong chemical bonds under mild and sustainable conditions. Nature achieves this efficiently through metalloenzymes, particularly iron-containing enzymes, which catalyze reactions such as hydroxylation, epoxidation, halogenation, desaturation, and C–H bond activation. A key feature of these systems is the presence of highly reactive, high-valent iron intermediates. Iron(IV)-oxo and related species act as key oxidants in both heme (Cytochrome P450) and non-heme enzymes, enabling difficult transformations under mild conditions, including methane-to-methanol conversion by soluble methane monooxygenase (sMMO). However, these intermediates are often short-lived and difficult to characterize experimentally. As a result, important questions remain about the factors governing their reactivity, including electronic structure, spin states, and metal–metal cooperativity.
My research uses computational chemistry to address fundamental questions in catalysis and bioinorganic chemistry. We employ density functional theory (DFT), high-level ab initio methods, and QM/MM approaches to study transition-metal systems. Our focus on the electronic and structural factors that control catalytic reactivity. In particular, we examine how oxidation states, spin-state energetics, exchange coupling, and metal–metal interactions influence reaction pathways and barriers. We also investigate the role of ligand environments and secondary coordination-sphere effects, including hydrogen bonding, electrostatics, and substrate positioning, in tuning reactivity and selectivity. These effects are especially important in high-valent metal–oxo systems, where small electronic changes can strongly impact reactivity. By combining these approaches, our aim to establish clear structure–reactivity relationships linking electronic structure to catalytic function.
In this seminar, I will present our efforts to understand the electronic structure and reactivity of high-valent iron intermediates and demonstrate how computational studies can provide molecular-level insights into catalyst design.
Short Biography:
Dr. Ansari received his B.Sc. in Chemistry and B.Ed. in Science Education from Banaras Hindu University (BHU), Varanasi, and his M.Sc. in Chemistry from IIT Bombay. He completed his Ph.D. in Computational Inorganic Chemistry at IIT Bombay in 2021 under the supervision of Prof. Gopalan Rajaraman, where he studied C–H bond activation by high-valent metal–oxo species using computational methods. He was awarded the Excellence in Thesis Work Award by IIT Bombay in 2023. Following his Ph.D., he worked as an Institute Postdoctoral Fellow at IIT Bombay, focusing on small-molecule activation. He then joined the Max-Planck-Institut für Kohlenforschung, Germany, as a Postdoctoral Fellow in the group of Prof. Frank Neese and under the supervision of Dr. Dimitrios A. Pantazis, where he expanded his work to enzyme active sites, photocatalysis, and computational spectroscopy using advanced quantum chemical methods. He is currently a Juan de la Cierva Postdoctoral Fellow at the Institut de Química Computacional i Catàlisi (IQCC), Universitat de Girona, Spain, working with Prof. Marcel Swart. His current research builds on this background, focusing on the reactivity of high-valent iron–oxo species. In particular, he investigates how spin-state energetics, exchange interactions, and secondary coordination-sphere effects control selectivity in oxidation and C–H bond activation. Using DFT, ab initio, QM/MM and AI/ML approaches, he aims to uncover fundamental principles governing catalytic reactivity and thereby guide the design of efficient, sustainable, and nature-inspired catalysts.