ベックマン転位反応における無機酸共存効果の検討

後口 隆; 八尾 滋

doi:10.11545/ciqs.tokusi.0.JP32.0

24th Symposium on Chemical Information and Computer Sciences

DOI https://doi.org/10.11545/ciqs.tokusi.0.JP32.0

Conference information

Host: Division of Chemical Information and Computer Science, The Chemical Society of Japan

Co-host: The Pharmaceutical Society of Japan, Japan Society for Bioscience, Biotechnology, and Agrochemistry, The Japan Society for Analytical Chemistry, Japan Chemistry Program Exchange, Japanese Society for Information and Systems in Education (Approaval)

Poster Session

The role of inorganic acid in Beckmann rearangement of cyclohexanone oxime

*Takashi Atoguchi, Shigeru Yao

Author information

Keywords: Beckmann rearrangement, Inorganic acid, DFT

CONFERENCE PROCEEDINGS FREE ACCESS

Pages JP32

Details

Abstract

We reported in this paper the role of inorganic acid, H2SO4,as a catalyst in Beckmann rearrangement of cyclohexanone oxime into ipsiron-caprolactam. Density functional theory calculation revealed that proton transfer between H2SO4 and cyclohexanone oxime occurred during the rearrangement reaction. H2SO4 act as both a donor and acceptor of proton for cyclohexanone oxime during the rearrangement reaction. This functional of H2SO4 would be one of cause of the acid catalytic activity.

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