![Unimolecular Reaction in the [1,3] Thioallylic Rearrangement Mechanism](/media/cover_images/09b8d6be-3bf7-4d16-8cfd-15b685db86a0.jpg)
Abstract
The thioallylic rearrangement is of special importance to organic chemists because it provides a method for creating C-S bonds, which have been proven to have medical properties. Using computational chemistry, the mechanism of the thioallylic rearrangement was shown to be concerted, and the effects of different substituents in the R1-R4 positions on the threshold energies and electron density with electron donating groups decrease the activation barrier. The sulfur atom experiences the most significant change in electron density, as observed in the QTAIM studies, as it carries more electron density in the transition state than in the ground and product state geometries.
How to Cite
Schueneman, M. & Kone, A., (2018) “Unimolecular Reaction in the [1,3] Thioallylic Rearrangement Mechanism”, Capstone, The UNC Asheville Journal of Undergraduate Scholarship 31(1).
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