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dc.contributor.supervisor Davis, Rebecca (Chemistry) en_US
dc.contributor.author Singh, Simarpreet
dc.date.accessioned 2019-01-09T17:34:52Z
dc.date.available 2019-01-09T17:34:52Z
dc.date.issued 2018-12 en_US
dc.date.submitted 2018-12-21T03:10:00Z en
dc.identifier.uri http://hdl.handle.net/1993/33677
dc.description.abstract The development and application of density functional theory (DFT) on real chemical systems has allowed experimentalists to use computational chemistry, without an understanding of mathematical details behind it, as a tool alongside experimental techniques in elucidation of reaction mechanisms. In chapter 2, DFT methods are utilized to investigate the regio- and stereo-selectivity of organocatalytic asymmetric ε-functionalization of furfural derivatives via trienamine activation. The role of the bifunctional aminocatalyst with hydrogen bonding abilities for the observed selectivity was investigated. The transition states were also calculated to understand the experimental results. Other heterocyclic such as thiophene, pyrrole and cyclopentadiene were also investigated to understand the role of heteroatom on reactivity of trienamine. In chapter 3, DFT methods were used to understand the effect of chain length on reactivity of S-alkyl-thiatriazine scaffolds. The competition between inter- and intra-molecular substitutionreactions was explored. The conformations of S-alkyl-thiatriazine and barrier heights of both pathways played important roles for preference of one reaction over another. en_US
dc.subject Density Functional Theory en_US
dc.subject Organocatalysis en_US
dc.subject Asymmetric Synthesis en_US
dc.title Computational investigations of reactivity and selectivity in addition reactions en_US
dc.degree.discipline Chemistry en_US
dc.contributor.examiningcommittee Schweizer, Frank (Chemistry) Lin, Francis (Physics) en_US
dc.degree.level Master of Science (M.Sc.) en_US
dc.description.note February 2019 en_US


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