...harnessing the power of Quantum Mechanics to investigate electronic structure and reactivity in Transition Metal Catalysis
High-Valent Fe-Oxo Chemistry
We seek to investigate the correlation between the electronic structure and reactivity of high-valent iron-oxo intermediates in biology and synthetic chemistry through DFT and multiconfigurational ab initio calculations. One of our major focuses in this direction is to decipher the nature of the electron and proton transfer pathways.
Nitrene Transfer Chemistry
We seek to develop an in-depth understanding of the electronic structure and reactivity of transition-metal-bound nitrene species that are implicated in the catalytic cycle of metalloporphyrin-based enzymes and synthetic catalysts. Our long-term goal is to design and develop novel synthetic catalysts for selective amination reactions
Inorg. Chem. 2023, 62, 5810–5821. (Read)
JACS Au (just accepted) (Read)
Homogeneous N2 Activation
Understanding the nitrogenase-mimicking reactivity exhibited by synthetic complexes is the primary goal of homogeneous N2 activation. We seek to develop strategies through high-level electronic structure calculations for N–N bond cleavage and protonation.