THEORETICAL STUDY OF THE ANTIOXIDANT ACTIVITY OF AROMATIC COMPOUNDS WITH HETEROCYCLIC SCHIFF BASES SUBSTITUTED IN META AND PARA POSITIONS

  • Williams García
  • Hélmer Lezama
  • Rodolfo Pumachagua
DOI: https://doi.org/10.37761/rsqp.v85i2.81
Keywords: Schiff bases, bond dissociation enthalpy, ionization potential, electrons transfer enthalpy, proton affinity and proton dissociation enthalpy

Abstract

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 electrodonorssubstituents 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.

Downloads

Download data is not yet available.

Author Biographies

Williams García

National University Federico Villarreal, Faculty of Natural Sciences and Mathematics, Theoretical Chemistry Laboratory, Jr. Chepén s / n (El Agustino) Peru.

Hélmer Lezama

National University Federico Villarreal, Faculty of Natural Sciences and Mathematics, Theoretical Chemistry Laboratory, Jr. Chepén s / n (El Agustino) Peru.

Rodolfo Pumachagua

National University Federico Villarreal, Faculty of Natural Sciences and Mathematics, Theoretical Chemistry Laboratory, Jr. Chepén s / n (El Agustino) Peru.

Published
2018-12-31
Issue
Vol. 85 No. 2 (2019): Journal of Sociedad Química Del Perú
Section
Artículos

Copyright (c) 2019 Sociedad Química del Perú

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

Revista Arbitrada
Derechos reservados: Prohibido el uso total o parcial del material de esta revista sin indicar la fuente de origen.
Nota: Las referencias comerciales que aparecen en los trabajos no constituyen una recomendación de la
Sociedad Química del Perú