Abstract

GARCIA, Williams; LEZAMA, Hélmer  and  PUMACHAGUA, Rodolfo. Theoretical Study of the Antioxidant Activity of Aromatic Compounds with Heterocyclic Schiff Bases Substituted in META and PARA positions. Rev. Soc. Quím. Perú [online]. 2019, vol.85, n.2, pp.242-257. ISSN 1810-634X.

This study analyzes the relationship that presents 11 aromatic compounds with heterocyclic Schiff bases and substituted in position meta and para with antioxidant activity, using the method UB3LYP/6-311G(d,p) within density functional theory. We determine the parameters: bond dissociation enthalpy (BDE), ionization potential (IP), protons dissociation enthalpy (PDE), affinity of protons (PA), electrons transfer enthalpy (ETE) and radical stabilization energy (RSE), all in gaseous phase. The results show that electrodonors substituents increases BDE when they are in position para, IP in position meta and para and ETE in position para. In addition, the electroatractors cause an increase in PDE and PA at position meta and para

Keywords : Schiff bases; bond dissociation enthalpy; ionization potential; electrons transfer enthalpy; proton affinity and proton dissociation enthalpy.

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