A computational study of the chemistry of 3-phenylpropyl radicals

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dc.contributor.advisor Poole, James S. en_US
dc.contributor.author Modglin, James D. en_US
dc.date.accessioned 2011-06-03T19:40:34Z
dc.date.available 2011-06-03T19:40:34Z
dc.date.created 2005 en_US
dc.date.issued 2005
dc.identifier LD2489.Z78 2005 .M63 en_US
dc.identifier.uri http://cardinalscholar.bsu.edu/handle/handle/187952
dc.description.abstract Using computational methods, we have investigated the chemistry of 3-phenylpropyl radical systems. These systems are of importance to polymer chemistry as free radical additions involving these species are integral in the production of styrene-containing plastics. Although the addition reactions have been well studied, the other reaction pathways, namely f3-fragmentation and cyclization, have not been as comprehensively studied. As a result, our computational study involved 3-phenylpropyl radical systems that had been systematically mono-substituted at five positions, two on the propyl chain and three on the aromatic ring. This computational analysis consisted of calculation of optimized geometries and energies for reactants, products, and transition states, followed by examination of derived thermochemical quantities (enthalpies of activation and reaction), and critical structural parameters (transition bond lengths and bond angles) of the systems. Finally correlation of structure and reactivity of the various systems was attempted. Density functional theory (DFT) using the B3-LYP functional and the 6-31 G(d) basis set was selected as the level of theory.
dc.description.sponsorship Department of Chemistry
dc.format.extent iv, 42 leaves : ill. ; 28 cm. en_US
dc.source Virtual Press en_US
dc.subject.lcsh Phenyl compounds. en_US
dc.subject.lcsh Free radicals (Chemistry) en_US
dc.subject.lcsh Cyclopolymerization -- Computer simulation. en_US
dc.subject.lcsh Fragmentation reactions -- Computer simulation. en_US
dc.title A computational study of the chemistry of 3-phenylpropyl radicals en_US
dc.description.degree Thesis (M.S.)
dc.identifier.cardcat-url http://liblink.bsu.edu/catkey/1328118 en_US


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  • Master's Theses [5454]
    Master's theses submitted to the Graduate School by Ball State University master's degree candidates in partial fulfillment of degree requirements.

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