The work of this dissertation investigates the chemical processes of novel materials through quantum mechanical calculations and molecular dynamics simulations. The first section of this work focuses on probing copper based metal organic frameworks (MOFs) for their ability to catalytically release nitric oxide from s-nitrosothiol (RSNO) precursors in a slow, controlled and sustained manner and compares these findings to a free copper ion/ethanol solution. Through the use of electronic structure calculations and molecular dynamics simulations, studies are carried out to better understand how the barriers of RSNOs approach to the catalytic copper center changes with modifications to the R-group (of the RSNO) and the organic linkers of the MOF.
In addition to the above-mentioned work, electronic structure calculations were employed to investigate the origins of regioselectivity for silylenol ether products generated from disubstituted ketones through a unimolecular nucleophilic substitution (SN1) reaction mechanism. Synthesis of these materials is highly desired as a result of current chemistries lacking sufficient methods to steer the synthesis of natural product inspired molecules without the use of steric and electronic bias.
| Identifer | oai:union.ndltd.org:LSU/oai:etd.lsu.edu:etd-11042016-175708 |
| Date | 17 November 2016 |
| Creators | Taylor-Edinbyrd, Kiara |
| Contributors | Kumar, Revati, Stanley, George, Gilman, Doug, Chen, Bin, Pojman, John, Dooley, Kerry |
| Publisher | LSU |
| Source Sets | Louisiana State University |
| Language | English |
| Detected Language | English |
| Type | text |
| Format | application/pdf |
| Source | http://etd.lsu.edu/docs/available/etd-11042016-175708/ |
| Rights | unrestricted, I hereby certify that, if appropriate, I have obtained and attached herein a written permission statement from the owner(s) of each third party copyrighted matter to be included in my thesis, dissertation, or project report, allowing distribution as specified below. I certify that the version I submitted is the same as that approved by my advisory committee. I hereby grant to LSU or its agents the non-exclusive license to archive and make accessible, under the conditions specified below and in appropriate University policies, my thesis, dissertation, or project report in whole or in part in all forms of media, now or hereafter known. I retain all other ownership rights to the copyright of the thesis, dissertation or project report. I also retain the right to use in future works (such as articles or books) all or part of this thesis, dissertation, or project report. |
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