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Ab Initio Modeling of the Structures...

League, Aaron B.

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Ab Initio Modeling of the Structures and Catalytic Properties of Selected Mononuclear, Dinuclear, Supramolecular, and Periodic Metal-Organic Complexes.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Ab Initio Modeling of the Structures and Catalytic Properties of Selected Mononuclear, Dinuclear, Supramolecular, and Periodic Metal-Organic Complexes./
作者:	League, Aaron B.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2016,
面頁冊數:	178 p.
附註:	Source: Dissertation Abstracts International, Volume: 78-01(E), Section: B.
Contained By:	Dissertation Abstracts International78-01B(E).
標題:	Organic chemistry. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10155549
ISBN:	9781369106237

Ab Initio Modeling of the Structures and Catalytic Properties of Selected Mononuclear, Dinuclear, Supramolecular, and Periodic Metal-Organic Complexes.
League, Aaron B.

Ab Initio Modeling of the Structures and Catalytic Properties of Selected Mononuclear, Dinuclear, Supramolecular, and Periodic Metal-Organic Complexes. - Ann Arbor : ProQuest Dissertations & Theses, 2016 - 178 p.

Source: Dissertation Abstracts International, Volume: 78-01(E), Section: B.

Thesis (Ph.D.)--University of Minnesota, 2016.

Numerous varieties of metal-organic compounds have been synthesized to date, ranging in size from complexes containing only one or two metal atoms to supramolecular clusters, cages, and periodic latices. Metal-organic compounds can be tuned for a multitude of applications by modifying organic ligands and metal centers to select for desired size, shape, and electronic properties. Because of the complicated nature of many such systems, characterization of them can be a challenge. Mechanisms of reactivity, too, are notoriously difficult to characterize experimentally; as the saying goes, "If you can isolate the species, it probably isn't important to the mechanism." Theory can be of assistance in both cases.

ISBN: 9781369106237Subjects--Topical Terms:

523952
Organic chemistry.

Ab Initio Modeling of the Structures and Catalytic Properties of Selected Mononuclear, Dinuclear, Supramolecular, and Periodic Metal-Organic Complexes.
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520 $a Numerous varieties of metal-organic compounds have been synthesized to date, ranging in size from complexes containing only one or two metal atoms to supramolecular clusters, cages, and periodic latices. Metal-organic compounds can be tuned for a multitude of applications by modifying organic ligands and metal centers to select for desired size, shape, and electronic properties. Because of the complicated nature of many such systems, characterization of them can be a challenge. Mechanisms of reactivity, too, are notoriously difficult to characterize experimentally; as the saying goes, "If you can isolate the species, it probably isn't important to the mechanism." Theory can be of assistance in both cases.
520 $a Herein, we investigate the properties of a variety of metal-organic systems, including mononuclear and dinuclear ruthenium water oxidation catalysts, supramolecular Cu(I) and Fe(II) host-guest complexes, and a metal-organic framework modified with single-site Ni(II) and Co(II). In each case, we are able to use ab initio methods to provide some valuable insight into the system: for the water oxidation catalysts, we examine the effects on catalytic efficacy of modifications to the ligand systems in order to advise the development of even better catalysts; for the host-guest complexes, we help to explain the binding trends observed between small molecules that incorporate into the internal cavities of the cages; and for the metal-organic framework, we take steps toward elucidating the structure resulting from deposition of Ni(II), as well as giving insight into the mechanisms by which the deposited metals catalyze ethylene hydrogenation and oligomerization.
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