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Computational Studies of Catalysis: ...

Liang, Guangchao.

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Computational Studies of Catalysis: Bioinorganic, Inorganic, and Organometallic Chemistry.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Computational Studies of Catalysis: Bioinorganic, Inorganic, and Organometallic Chemistry./
作者:	Liang, Guangchao.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2018,
面頁冊數:	197 p.
附註:	Source: Dissertation Abstracts International, Volume: 80-01(E), Section: B.
Contained By:	Dissertation Abstracts International80-01B(E).
標題:	Computational chemistry. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=10843091
ISBN:	9780438314450

Computational Studies of Catalysis: Bioinorganic, Inorganic, and Organometallic Chemistry.
Liang, Guangchao.

Computational Studies of Catalysis: Bioinorganic, Inorganic, and Organometallic Chemistry. - Ann Arbor : ProQuest Dissertations & Theses, 2018 - 197 p.

Source: Dissertation Abstracts International, Volume: 80-01(E), Section: B.

Thesis (Ph.D.)--Mississippi State University, 2018.

As a reliable, convenient, and advantageous tool in the theoretical investigations of bioinorganic, inorganic, and organometallic chemistry, density functional theory (DFT) computations have provided chemists with numerous significant insights. The understanding of mechanisms of chemical reactions, and the design and development of catalysts have been greatly promoted by the employment of DFT.

ISBN: 9780438314450Subjects--Topical Terms:

3350019
Computational chemistry.

Computational Studies of Catalysis: Bioinorganic, Inorganic, and Organometallic Chemistry.
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245 1 0 $a Computational Studies of Catalysis: Bioinorganic, Inorganic, and Organometallic Chemistry.
260 1 $a Ann Arbor : $b ProQuest Dissertations & Theses, $c 2018
300 $a 197 p.
500 $a Source: Dissertation Abstracts International, Volume: 80-01(E), Section: B.
500 $a Adviser: Charles Edwin Webster.
502 $a Thesis (Ph.D.)--Mississippi State University, 2018.
520 $a As a reliable, convenient, and advantageous tool in the theoretical investigations of bioinorganic, inorganic, and organometallic chemistry, density functional theory (DFT) computations have provided chemists with numerous significant insights. The understanding of mechanisms of chemical reactions, and the design and development of catalysts have been greatly promoted by the employment of DFT.
520 $a In this dissertation, the applications of DFT computations on the catalytic bioorganic, inorganic, and organometallic systems were studied. Phosphoramidate hydrolysis catalyzed by human histidine triad nucleotide binding protein 1 (hHint1) was investigated using a cluster-model DFT approach, and the key involvement of the histidine triad as a proton shuttle was discussed in the proposed mechanism. The IEFPCM-Bondi-B3LYP/BS1 methodology was demonstrated as a reliable, and time-saving model in computing the reduction potentials of transition metal complexes. Moderate accuracy (MAD = 0.233 V, mean absolute deviation) and good linear correlation (R2 = 0.93) between computed and experimental reduction potentials of the 49 studied species are osberved. The fluxionality of cyclohexenyl manganese tricarbonyl [(C 6H9)Mn(CO)3] was investigated using DFT computations, which uncovered a previously uncharacterized "closed" Cs agostomer. The intramolecular oxidative amination of an alkene catalyzed by the extreme pi-loading N-heterocyclic carbene pincer Tantalum(V) bis(imido) complex was also computationally analyzed, and the mechanisms of the formation of oxidative amination product, reduction product, and hydroamination product were investigated. The computational results are consistent with the experimentally observed product ratios and selectivity.
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650 4 $a Inorganic chemistry. $3 3173556
650 4 $a Chemistry. $3 516420
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