The metronidazole metabolism has been explained by a mechanism involving single electron transfer using quantum chemistry calculations at the B3LYP theory level, together with the 6-31 + G(d, p) basis set. These methods were employed to obtain energy (E), ionization potential (IP), spin-density distribution, and LUMO and MEPs of the metronidazole. Our results using DFT/B3LYP/6-31+G(d, p) calculations show the ionization potential and spin densities of metronidazole can be used in oxidation or reduction prediction of its metabolism. The positive charge radical is stabilized by resonance. These properties were observed by spin density distribution. The bond dissociation energy is related with hydrogen abstraction and a possible hydroxylation via cytochrome P-450. An increase of spin distributions on C 7 < C 9 < C 8 < O 10 positions explain the azol ring participation in the stabilization.

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