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Modeling of Reactive Oxygen Species ...

Anene, Uchenna Adamaka.

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Modeling of Reactive Oxygen Species Using Ab Initio Methods.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Modeling of Reactive Oxygen Species Using Ab Initio Methods./
作者:	Anene, Uchenna Adamaka.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2018,
面頁冊數:	135 p.
附註:	Source: Masters Abstracts International, Volume: 57-06.
Contained By:	Masters Abstracts International57-06(E).
標題:	Chemistry. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10868684
ISBN:	9780438078956

Modeling of Reactive Oxygen Species Using Ab Initio Methods.
Anene, Uchenna Adamaka.

Modeling of Reactive Oxygen Species Using Ab Initio Methods. - Ann Arbor : ProQuest Dissertations & Theses, 2018 - 135 p.

Source: Masters Abstracts International, Volume: 57-06.

Thesis (M.S.)--Long Island University, The Brooklyn Center, 2018.

This item is not available from ProQuest Dissertations & Theses.

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.

ISBN: 9780438078956Subjects--Topical Terms:

516420
Chemistry.

Modeling of Reactive Oxygen Species Using Ab Initio Methods.
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500 $a Source: Masters Abstracts International, Volume: 57-06.
500 $a Adviser: Nikita Matsunaga.
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506 $a This item is not available from ProQuest Dissertations & Theses.
520 $a 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.
520 $a 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.
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