Catalytic behavior of inorganic acid in Beckmann rearrangement

Abstract

The catalytic behavior of inorganic acid, H₂SO₄, in Beckmann rearrangement of cyclohexanone oxime toε-caprolactam was studied by means of density functional theory calculation. It was suggested that the superiority of H₂SO₄ as acid catalyst is due to its both donor and acceptor ability of proton. By this function of H₂SO₄ the Beckmann rearrangement catalyzed by H₂SO₄ completed through simple reaction coordinate.