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Article Abstract
DFT calculations are used to disclose the mechanism of Brønsted base-mediated cyclization of (2-alkynylbenzyl)oxy nitriles for the synthesis of benzofuroazepines. In 2015, the synthesis of substituted benzofuroazepines was reported by Zeni a stepwise mechanism known as 7-. However, DFT calculations revealed that the anionic aza 8π-electrocyclization is more favorable than the proposed 7- mechanism.
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