Semiempirical all-valence-electron calculations on the reactivity of azulene and benzofuran
Abstract
Calculations by the CNDO/2 method on the σ-complex energy in the protonation of azulene and benzofuran show that, when the molecule has rings with different numbers of atoms, the use of all-valence-electron methods results in substantial modifications in the order of reactivity compared with that obtained by considering only π-electrons.