Electronic structure of 1,3‐diphenyl‐2‐azaallenyl radical cation
Daniel Yim,
Young‐Kwan Kim,
Ji Hun Park
et al.
Abstract:Quantum chemical simulations were conducted to elucidate the electronic structure of the 2‐azaallenyl radical cation, a key intermediate in several [3 + 2]‐cycloadditions initiated by the oxidation of 2H‐azirine. We propose one additional Lewis structure in resonance with the commonly accepted two Lewis structures for the model system of 1,3‐diphenyl‐2‐azaallenyl radical cation, drawn from comprehensive theoretical data including molecular shape, bond order analysis, partial atomic charges, and spin densities.… Show more
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