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Computational Quantum Chemistry Studies Of The Stabilities Of Radical Intermediates Formed During The Oxidation Of Melatonin, Constance E. Warden
Computational Quantum Chemistry Studies Of The Stabilities Of Radical Intermediates Formed During The Oxidation Of Melatonin, Constance E. Warden
Electronic Theses and Dissertations
Melatonin, a nontoxic natural antioxidant, is of interest as a possible spin trap for use in spectroscopic methods to observe and identify short-lived free radicals, which have been linked to oxidative stress that may result in serious health problems. However, the reaction mechanisms for the oxidation of melatonin to form the product N1-acetyl-N2-formyl-5-methoxykynuramine are still not well understood. Computational quantum chemistry studies have been done on four proposed reaction mechanisms, involving the following major intermediate structures: a dioxetane, an epoxide, a melatonin radical cation, and a spin radical adduct. Molecular geometries were optimized at the …