Session: Undergraduate Research Posters: Computational Chemistry:

The known hydroxide-promoted iodination of unactivated hydrocarbons was investigated with density functional theory calculations. Mechanisms with the diiodomethyl and triiodomethyl radical were considered along with possible pathways to two-carbon species from the iodomethanes. Computations suggested that the overall energetics of iodination were more exothermic for the triiodomethyl radical, although the reaction of this radical with a hydrocarbon had a higher calculated energy barrier than did the diiodomethyl radical. Two-carbon products, observed experimentally in our laboratory, are proposed to result from the coupling of radicals, based on calculations.

Sophia Danchine

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