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    • Youssef Arfaoui

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    • Volume 128 Issue 2 February 2016 pp 235-245 Regular Articles

      Experimental and theoretical rearrangement of N-acyl-2,2-dimethylaziridines in acidic medium

      Madiha Kamoun Mhiri Firas Aboumessaad Mohamed Lotfi Efrit Youssef Arfaoui Néji Besbes

      More Details Abstract Fulltext PDF

      The acid isomerization of N-acyl-2,2-dimethylaziridines 1 in concentrated sulfuric acid at room temperature leads to oxazolines 2 but the neutral hydrolysis of 1 in pure water at room temperature leads to amidoalcohols 3. However, the use of aqueous solutions of H2SO4 at different concentrations at room temperature leads to a mixture of oxazolines 2, amidoalcohols 3 and allylamides 4 with yields depending on the acidity of the medium and the nature of the acyl group. A mechanism has been suggested to explain the formation of these three products. DFT calculations employing the Gaussian 09 program with DFT/B3LYP methods and 6-311++G(2d,2p) basis set were carried out which gave the most stable geometry as well as their atomic charge distributions of compounds 1-4.

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