J-STAGE Home  >  Publications - Top  > Bibliographic Information

JCPE Journal
Vol. 13 (2001) No. 4 P 263-264



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.

Copyright © Society of Computer Chemistry, Japan

Article Tools

Share this Article