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The DFT-based reactivity indices were used to describe protonation reactions of radical anions (RA) and dianions (DA) of aromatic compounds. A correlation between the experimental rate constants for protonation and the global reactivity indices was found. The indices were expressed through the electron affinities and ionization energies computed at the B3LYP level of theory. The protonation reactions...
The results of DFT calculations indicate that the triplet state of 1, 3-dinitrobenzene, unlike that of other isomers, is thermodynamically more stable than the singlet one. This conclusion is confirmed by the comparison of the theoretical calculation results for the thermodynamics of formation of dinitrobenzene dianions with the experimental values obtained by cyclic voltammetry.
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