Abstract
Quantum mechanical calculations at the B3LYP theory level, together with the 6-31G ∗ basis set, were employed to obtain the energy, HOMO, LUMO, MEPs, and charge of dapsone is compared with others derivatives. Conformational analysis using density functional calculations show that symmetric conformational isomer has low energy than asymmetric conformational isomer. The symmetry level was observed by molecular charge analysis. Its redox properties by electrons transfer are dependent of amine and sulphone moieties. Our results explain the oxidation mechanism of dapsone by electron transfer.
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