Page 1 |
Save page Remove page | Previous | 1 of 324 | Next |
|
small (250x250 max)
medium (500x500 max)
large ( > 500x500)
Full Resolution
All (PDF)
|
This page
All
Subset |
CHEMICAL APPLICATIONS
OF DENSITY FUNCTIONAL THEORY AS AN ANALYTICAL TOOL
by
David M McCann
___________________________________________________________________
A Dissertation Presented to the
FACULTY OF THE GRADUATE SCHOOL
UNIVERSITY OF SOUTHERN CALIFORNIA
In Partial Fulfillment of the
Requirements for the Degree
DOCTOR OF PHILOSOPHY
(CHEMISTRY)
December 2007
Copyright 2007 David M McCann
Object Description
| Title | Chemical applications of density functional theory as an analytical tool |
| Author | McCann, David M. |
| Author email | dmccann@usc.edu |
| Degree | Doctor of Philosophy |
| Document type | Dissertation |
| Degree program | Chemistry |
| School | College of Letters, Arts and Sciences |
| Date defended/completed | 2007-07-06 |
| Date submitted | 2007 |
| Restricted until | Unrestricted |
| Date published | 2007-08-29 |
| Advisor (committee chair) | Haw, James F. |
| Advisor (committee member) |
Flood, Thomas Mcclure, William O. |
| Abstract | 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.; 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.; 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. |
| Keyword | chemistry |
| Language | English |
| Part of collection | University of Southern California dissertations and theses |
| Publisher (of the original version) | University of Southern California |
| Place of publication (of the original version) | Los Angeles, California |
| Publisher (of the digital version) | University of Southern California. Libraries |
| Type | texts |
| Legacy record ID | usctheses-m801 |
| Rights | McCann, David M. |
| Repository name | Libraries, University of Southern California |
| Repository address | Los Angeles, California |
| Repository email | http://www.usc.edu/isd/libraries/services/ask_a_librarian/email/ |
| Filename | etd-McCann-20070829 |
| Archival file | uscthesesreloadpub_Volume29/etd-McCann-20070829.pdf |
Description
| Title | Page 1 |
| Full text | CHEMICAL APPLICATIONS OF DENSITY FUNCTIONAL THEORY AS AN ANALYTICAL TOOL by David M McCann ___________________________________________________________________ A Dissertation Presented to the FACULTY OF THE GRADUATE SCHOOL UNIVERSITY OF SOUTHERN CALIFORNIA In Partial Fulfillment of the Requirements for the Degree DOCTOR OF PHILOSOPHY (CHEMISTRY) December 2007 Copyright 2007 David M McCann |
Comments
Post a Comment for Page 1
