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Chemical applications of density fun...

University of Southern California., Chemistry: Master of Arts.

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Chemical applications of density functional theory as an analytical tool.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Chemical applications of density functional theory as an analytical tool./
作者:	McCann, David M.
面頁冊數:	324 p.
附註:	Adviser: James F. Haw.
Contained By:	Dissertation Abstracts International69-01B.
標題:	Chemistry, Analytical. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3291758
ISBN:	9780549389385

Chemical applications of density functional theory as an analytical tool.
McCann, David M.

Chemical applications of density functional theory as an analytical tool. - 324 p.

Adviser: James F. Haw.

Thesis (Ph.D.)--University of Southern California, 2007.

This body of work uses density functional theory (DFT) to calculate chemical properties. DFT is a powerful theoretical method that allows chemists to obtain valuable information at reasonable levels of computational time. Here, DFT is specifically used to calculate chiroptical properties and help deduce mechanistic information for the methanol-to-olefins reaction.

ISBN: 9780549389385Subjects--Topical Terms:

586156
Chemistry, Analytical.

Chemical applications of density functional theory as an analytical tool.
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020 $a 9780549389385
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100 1 $a McCann, David M. $3 1035967
245 1 0 $a Chemical applications of density functional theory as an analytical tool.
300 $a 324 p.
500 $a Adviser: James F. Haw.
500 $a Source: Dissertation Abstracts International, Volume: 69-01, Section: B, page: 0278.
502 $a Thesis (Ph.D.)--University of Southern California, 2007.
520 $a This body of work uses density functional theory (DFT) to calculate chemical properties. DFT is a powerful theoretical method that allows chemists to obtain valuable information at reasonable levels of computational time. Here, DFT is specifically used to calculate chiroptical properties and help deduce mechanistic information for the methanol-to-olefins reaction.
520 $a The recently-available time-dependent DFT (TDDFT) methods for calculating optical rotation (OR) and electronic circular dichroism (CD) are critiqued. Calculations of OR and CD are performed for many molecules, and the results are compared to experimentally available sources. The accuracies of these two chiroptical methods are developed based on the comparisons.
520 $a DFT is also used to study the methanol-to-olefins reaction, where intramolecular isomerizations of polymethylated benzenium cations are performed to investigate the plausibility of carbon atom scrambling and simultaneous olefin production. Initial gas-phase studies are performed for polymethylated benzenium cations and, based on these results, an additional study with the influence of a zeolite cluster is performed. A polymethylated benzenium cation is produced from a neutral aromatic using a complete supramolecular zeolite cluster model. This polymethylated benzenium cation is further subjected to intramolecular isomerizations, leading to carbon scrambling and the production of an olefin, in the presence of the zeolite cluster model.
590 $a School code: 0208.
650 4 $a Chemistry, Analytical. $3 586156
690 $a 0486
710 2 $a University of Southern California. $b Chemistry: Master of Arts. $3 1035966
773 0 $t Dissertation Abstracts International $g 69-01B.
790 $a 0208
790 1 0 $a Flood, Thomas C. $e committee member
790 1 0 $a Haw, James F., $e advisor
790 1 0 $a Mcclure, William O. $e committee member
791 $a Ph.D.
792 $a 2007
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3291758