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Starting computational study of the chlorination mechanism reaction of 2-Naphthol with PIDA and AlCl3 via PhICl2 formation as a chlorinating reagent.
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Published:
14 November 2020
by MDPI
in The 24th International Electronic Conference on Synthetic Organic Chemistry
session Computational Chemistry
Abstract:
Herein we present an initial computational study of the chlorination reaction of 2-naphthol exploring PIDA [Diacetoxyiodo(benzene)] and AlCl3. The developed first mechanism considers the PhICl2 formation as the plausible chlorinating intermediate was analized by DFT calculations at the (SMD:acetonitrile)ω-B97XD/(6-311G(d,p),LANL08d)//ω-B97XD/6-31G(d) level indicated that the reaction proceed through a cationic pathway.
Keywords: Mechanism-reaction, iodine(III)-chemistry, chlorination, computational-chemistry
