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HIGH LEVEL AB INITIO COMPUTATIONAL STUDIES ON CARBOCATIONS AND RELATED INTERMEDIATES
by
Jonathan L. Chen
A Thesis Presented to the
FACULTY OF THE GRADUATE SCHOOL
UNIVERSITY OF SOUTHERN CALIFORNIA
In Partial Fulfillment of the
Requirements for the Degree
MASTER OF SCIENCE
(CHEMISTRY)
August 2008
Copyright 2008 Jonathan L. Chen
Object Description
| Title | High level ab initio computational studies on carbocations and related intermediates |
| Author | Chen, Jonathan L. |
| Author email | chen19@usc.edu |
| Degree | Master of Science |
| Document type | Thesis |
| Degree program | Chemistry |
| School | College of Letters, Arts and Sciences |
| Date defended/completed | 2008-06-12 |
| Date submitted | 2008 |
| Restricted until | Unrestricted |
| Date published | 2008-07-29 |
| Advisor (committee chair) | Prakash, G.K. Surya |
| Advisor (committee member) |
Jung, Kyung W. Rasul, Golam Williams, Travis J. |
| Abstract | Structural elucidation of several carbocations and silyl cations was carried out with high-level ab initio computational methods. Previous limitations on existing computing power precluded the application of these methods to larger scale systems consisting of several carbon and/or silicon atoms. Computations were used to determine the most probable conformations of the tert-butyl and isopropyl cations and better understand the nature of the trimethylsilyl and dimethylsilyl cations, both of which have been a challenge to isolate in the condensed phase.; The Cs structure of the tert-butyl cation was revealed to be its global minimum conformation. The enantiomeric C2 structure of the isopropyl cation was confirmed to be its global minimum conformation. The C3h structure was shown to be the minimum energy conformation of the trimethylsilyl cation and the C2v structure to be that of the dimethylsilyl cation. |
| Keyword | ab initio; carbocation; computational studies; conformation; coupled cluster theory; intermediate; perturbation theory; silyl cation; structure |
| 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-m1434 |
| Contributing entity | University of Southern California |
| Rights | Chen, Jonathan L. |
| Repository name | Libraries, University of Southern California |
| Repository address | Los Angeles, California |
| Repository email | cisadmin@dots.usc.edu |
| Filename | etd-Chen-20080729 |
| Archival file | uscthesesreloadpub_Volume44/etd-Chen-20080729.pdf |
Description
| Title | Page 1 |
| Contributing entity | University of Southern California |
| Repository email | cisadmin@dots.usc.edu |
| Full text | HIGH LEVEL AB INITIO COMPUTATIONAL STUDIES ON CARBOCATIONS AND RELATED INTERMEDIATES by Jonathan L. Chen A Thesis Presented to the FACULTY OF THE GRADUATE SCHOOL UNIVERSITY OF SOUTHERN CALIFORNIA In Partial Fulfillment of the Requirements for the Degree MASTER OF SCIENCE (CHEMISTRY) August 2008 Copyright 2008 Jonathan L. Chen |
