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Modeling of Reactive Oxygen Species Using Ab Initio Methods
Başlık:
Modeling of Reactive Oxygen Species Using Ab Initio Methods
Yazar:
Anene, Uchenna Adamaka, author.
ISBN:
9780438078956
Yazar Ek Girişi:
Fiziksel Tanımlama:
1 electronic resource (135 pages)
Genel Not:
Source: Masters Abstracts International, Volume: 57-06M(E).
Advisors: Nikita Matsunaga.
Özet:
Iron-mediated formation of free radicals has been implicated in aging and diseases such as cancer, autism and Alzheimer's. Despite its pervasive nature, our understanding of the mechanism and the key intermediates in the reaction are incomplete. Due to the short lifetime of radicals, the reaction is difficult to observe experimentally. A theoretical study can be helpful in discerning different mechanisms and to shed light on the available facts and complement experimental data.
For this study, ab initio quantum chemistry modeling was used to determine the active intermediates in the reaction and investigate the nature of these intermediates. Important properties such as bond lengths and angles, energetics of local minimum and maximum, minimum energy crossing point and the possible role of the water solvent were determined. The reaction path observed suggests the formation of a free hydroxyl radical. The results here are not the full story, but should serve as foundation for further theoretical studies aimed at understanding the Fenton reaction and formation of free radicals.
Notlar:
School code: 0198
Tüzel Kişi Ek Girişi:
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Yer Numarası | Demirbaş Numarası | Shelf Location | Lokasyon / Statüsü / İade Tarihi |
---|---|---|---|
XX(696238.1) | 696238-1001 | Proquest E-Tez Koleksiyonu | Arıyor... |
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