Abstract
A theoretical study of the role of the Lewis acid on the regioselectivity in the acylation reaction of 2-benzoxazolinone with acetyl chloride has been carried out through DFT calculations at the B3LYP/6-31G** level of theory. FMO analysis and DFT-based reactivity indices predicted favourable of the 6-regioisomer product. Analysis of the potential energy surfaces indicates that this acylation reaction proceeds with high 6-regioselectivity due to the favourable interactions in this pathway. The results obtained corroborate very well with the experimental data.
Keywords
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