https://www.selleckchem.com/pr....oducts/sotrastaurin-
Most often, the substituent effects are described using rather troublesome Hammett constants. Quite recently, it has been proposed to use the so-called substituent energy, which is based on total energies of the X-substituted polycyclic aromatic hydrocarbon and phenyl. This article concerns the influence of the applied level of theory (i.e., both the basis set and the method) on the determined values of the substituent energies. For this purpose, the energies of the NH2 and NO2 groups in 16 unique positions of naphthalene,
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