Work

Computational Study of Hydrogen Atom Transfer in the Reaction of Quercetin with Hydroxyl Radical

Year: 2025

Type: article

Abstract: Hydrogen atom transfer (HAT), a concerted charge transfer involving two elementary particles, a proton and an electron, plays a key role in many areas of chemistry and biochemistry. A molecular dynamics study based on density functional theory was performed to investigate the reaction mechanism of hydrogen atom transfer from quercetin anions to the hydroxyl radical in a neutral aqueous media. Intrinsic bond orbital (IBO) analysis of a series of structures obtained from trajectories was performed in simulations in which the reaction occurred, and the electron flow along the reaction coordinate was determined and applied to investigate the reaction mechanism. The reaction in the simulations proceeded rapidly as proton-coupled electron transfer (PCET) or electron transfer–proton transfer (ET-PT) depending on the initial position and solvation of the reactants.

Source: Hydrogen

DOI: 10.3390/hydrogen6020039

Authors: David Vuzem, Viktor Pilepić

Institution: University of Zagreb

Language: English

Topic: Free Radicals and Antioxidants

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $1,207

Funders: Sveučilište u Zagrebu, European Regional Development Fund