Rearrangements and proton transfer in nitrones by quantum chemistry and molecular dynamics

  • Aminova R
  • Ermakova E
  • 1

    Readers

    Mendeley users who have this article in their library.
  • 10

    Citations

    Citations of this article.

Abstract

The structures of intermediates and transition states in rearrangement reactions of nitrone to amide via oxaziridine were calculated at the unrestricted B3LYP level of theory using the 6-31G(d,p) basis set. The same processes were studied by the method of direct molecular dynamics. Both methods reveal two reaction channels from cyclic oxaziridine to amide. One is via the acyclic structure C(O)H2-NH with eclipsed N-H and C-O and then through the intermediate HC(OH)=NH to amide. The other channel, from oxaziridine, is via the structure C(O)H2-NH and then directly to the amide product. © 2002 Elsevier Science B.V. All rights reserved.

Get free article suggestions today

Mendeley saves you time finding and organizing research

Sign up here
Already have an account ?Sign in

Find this document

Authors

Cite this document

Choose a citation style from the tabs below

Save time finding and organizing research with Mendeley

Sign up for free