EventsThe 24th International Electronic Conference on Synthetic Organic Chemistry
Event submissions
Published
with-doi10.3390/ecsoc-24-08358
This submission belongs to the session E. Computational Chemistry of the event The 24th International Electronic Conference on Synthetic Organic Chemistry
Published date
14 Nov, 2020
Citation
Kevin Arturo Juárez-Ornelas, César Rogelio Solorio-Alvarado, José E. Báez, J. Oscar C. Jiménez-Halla, Starting computational study of the chlorination mechanism reaction of 2-Naphthol with PIDA and AlCl₃ via PhICl₂ formation as a chlorinating reagent., in Proceedings of The 24th International Electronic Conference on Synthetic Organic Chemistry, 15 November–15 December 2020, MDPI: Basel, Switzerland, doi: 10.3390/ecsoc-24-08358
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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.

Kevin Arturo Juárez-Ornelas 1
José E. Báez 2
César Rogelio Solorio-Alvarado 2
J. Oscar C. Jiménez-Halla 2
1. PhD student at Universidad de Guanajuato
2. Researcher and professor in Universidad of Guanajuato
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
Manuscript
sciforum-039822.pdf
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