Vol. 11, Issue 4 (2023)
Quantum chemical modeling of reaction pathways and intermediates in catalytic processes mediated by N/O/S-donor Schiff base complexes of first-series transition metals
Author(s): Jyoti Kumari
Abstract: The application of Schiff base complexes of first-series transition metals (Sc-Zn) in catalytic processes continues to gain traction due to their tunable coordination environments, ease of synthesis, and broad substrate scope. This paper presents a detailed quantum chemical study—primarily employing density functional theory (DFT)—of reaction pathways and key intermediates involved in catalytic transformations mediated by N/O/S-donor Schiff base complexes. We explore how variations in donor atoms impact metal-ligand bonding characteristics, activation barriers, and overall catalytic efficiencies. Specifically, we illustrate how computational modeling can elucidate mechanisms of oxidation, reduction, and coupling reactions, identify reactive intermediates, and guide the design of next-generation catalysts.
Pages: 59-63 | 82 Views 34 Downloads
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How to cite this article:
Jyoti Kumari. Quantum chemical modeling of reaction pathways and intermediates in catalytic processes mediated by N/O/S-donor Schiff base complexes of first-series transition metals. Int J Chem Stud 2023;11(4):59-63.
