Presentation Title

Theoretical Study of Iron Complexes with Lipoic and Dihydrolipoic Acids

Format of Presentation

Poster to be presented Friday March 31, 2017

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, 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 are studied at the M06-2X/6- 31++G(d, p) level of theory combined with the SMD continuum solvation model 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 and reduce the potential damage caused by • OH radical formation in the Fenton reaction, as shown in the attached document.

Department

Other

Computational Chemistry

Faculty Advisor

Nelaine Mora-Diez

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Theoretical Study of 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, 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 are studied at the M06-2X/6- 31++G(d, p) level of theory combined with the SMD continuum solvation model 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 and reduce the potential damage caused by • OH radical formation in the Fenton reaction, as shown in the attached document.