Abstract
AbstractThe main features of double hydrogen atom transfer reactions in syn‐sesquinorbornanes, which involve the concomitant formation of an aromatic ring, have been studied computationally within the framework of Density Functional Theory. The very good linear correlations, which exhibit high correlation coefficients between the recently available Aromatic Stabilization Energies (ASE) from the Energy Decomposition Analysis (EDA) method and the activation and reaction energies, as well as geometric features (C–C bond lengths) of the corresponding transition states of the transformations, suggest that the calculated values are useful in estimating the aromatic character of a molecule. The studied process may be used for benchmarking of energetic aromatic indices. (© Wiley‐VCH Verlag GmbH & Co. KGaA, 69451 Weinheim, Germany, 2007)
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