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Mechanistic Insights into Solvent-Controlled Stepwise and Concerted Cycloadditions of the Propadienyl Cation with Oxoamides: A DFT StudyBy Vanishree Shankar Naik, Nayela Javeed, Ganga Periyasamy
Abstract: AbstractOxazoles constitute an important class of heterocycles with widespread applications in medicinal chemistry and materials science, yet the mechanistic features governing their formation via cationic cycloaddition reactions remain incompletely understood. In this work, we present a comprehensive density functional theory (DFT) investigation into the reaction between the propadienyl cation and oxoamides as a model system for oxazole ring formation. Using the CAM-B3LYP/6–31+G(d,p) level of theory, we systematically compare gas-phase reactivity …
Published in International journal of Thermodynamics and Chemical Kinetics · Vol. 12, Issue 1, 2026 · pp. 8–17 Read article →