Degree Name
MS (Master of Science)
Program
Chemistry
Date of Award
5-2020
Committee Chair or Co-Chairs
Scott J. Kirkby
Committee Members
Marina V. Roginskaya, David M. Close
Abstract
Melatonin is a neurohormone produced by the pineal gland in the brain. It functions as an antioxidant to scavenge free radicals. Free radicals are reactive species; they often oxidize the cells leading to oxidative stress which may lead to severe health complications. Reaction of melatonin with free radicals is known to be stepwise, as such the stability of the intermediates can be examined. Thus, the possibility of using melatonin as an in vivo spin trap can be determined. Spin traps allow characterization of unstable radical species using electron spin resonance spectroscopy. In this research, ab initio quantum chemistry techniques were used to calculate the energies of selected intermediates formed during the partial oxidation of melatonin by hydroxyl radical. Specifically, optimized geometries for melatonin, and selected intermediates with ·OH were obtained at the DFT/B3LYP/cc-pVXZ and HF/cc-pVXZ (X = D, T, Q) levels of theory. Extrapolations to the complete basis set limit were also performed.
Document Type
Thesis - embargo
Recommended Citation
Oladiran, Oladun, "Computational Quantum Study of Intermediates Formed During the Partial Oxidation of Melatonin" (2020). Electronic Theses and Dissertations. Paper 3745. https://dc.etsu.edu/etd/3745
Copyright
Copyright 2020 by Oladun Solomon Oladiran