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Wednesday, April 26 • 10:50am - 11:10am
DFT Calculations Of Mechanisms Involving The Allyl Functional Group

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Computational chemistry, in particular Density Functional Theory (DFT) calculations, were used to characterize the mechanism and energy profile of two chemical reactions involving the allyl functional group (-CH2CH=CH2). One reaction involves a 1,3-sulfur shift and provides information helpful to understanding the thioallylic rearrangement mechanism, while the second reaction contains an allyl ligand involved in the polymerization of norborene. In the first, the effects of different substituents on the transition state geometry and threshold energy of a thioallylic rearrangement of the allyl, RSCH2CH=CR2 are investigated. Substituents for the observed system were chosen based upon electron donating, electron withdrawing, and steric properties and were tested in a number of combinations on the available R positions. In the second, competing pathways are investigated for a proposed catalyst for the polymerization of norbornene containing a palladium atom with an allyl ligand. Competition between a β-hydride elimination and ligand insertion is addressed.


Wednesday April 26, 2017 10:50am - 11:10am
123 Zeis Hall