Presentation Title

Theoretical Study of the Iron Complexes with Lipoic and Dihydrolipoic Acids

Format of Presentation

Poster to be presented the Friday of the conference

Presenter Information

Roger Monreal CoronaFollow

Abstract

Following a recent study of the secondary antioxidant capacity of the deprotonated forms of lipoic and dihydrolipoic acids through their formation of complexes with copper (Castañeda-Arriaga, Alvarez-Idaboy, Mora-Diez, 2016), the present study focuses on the complexes that these species can form with iron. To this effect, the relative stability of the various Fe (III) complexes considered will be studied at the M06-2X/6-31++G(d, p) level of theory combined with the SMD (Solvation Model based on Density) continuum in water under physiological pH conditions.

We aim to identify the most thermodynamically stable complex and to explore its antioxidant capacity. These complexes are said to have antioxidant capacity if, by forming a complex with Fe (III), they can slow down the initial step (the iron-catalyzed Haber-Weiss reaction) of the reaction sequence shown below and reduce the potential damage caused by OH radical formation in the second step (the Fenton reaction).

Fe3+ + O2· - ---> O2 + Fe2+

Fe2+ + H2O2 ---> Fe3+ + OH- + ·OH

Department

Chemistry

Faculty Advisor

Nelaine Mora-Diez

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Theoretical Study of the Iron Complexes with Lipoic and Dihydrolipoic Acids

Following a recent study of the secondary antioxidant capacity of the deprotonated forms of lipoic and dihydrolipoic acids through their formation of complexes with copper (Castañeda-Arriaga, Alvarez-Idaboy, Mora-Diez, 2016), the present study focuses on the complexes that these species can form with iron. To this effect, the relative stability of the various Fe (III) complexes considered will be studied at the M06-2X/6-31++G(d, p) level of theory combined with the SMD (Solvation Model based on Density) continuum in water under physiological pH conditions.

We aim to identify the most thermodynamically stable complex and to explore its antioxidant capacity. These complexes are said to have antioxidant capacity if, by forming a complex with Fe (III), they can slow down the initial step (the iron-catalyzed Haber-Weiss reaction) of the reaction sequence shown below and reduce the potential damage caused by OH radical formation in the second step (the Fenton reaction).

Fe3+ + O2· - ---> O2 + Fe2+

Fe2+ + H2O2 ---> Fe3+ + OH- + ·OH