B3LYP theoretical calculations and structure of 4-[(2-{[(1E)-1-methyl-3-oxobutylidene]amino}ethyl)imino]pentan-2-one


Benjelloun O. T. , AKKURT M. , YILDIRIM S. , Daoudi M., Ben Larbi N., Kerbal A., ...More

ARKIVOC, pp.56-63, 2008 (Journal Indexed in SCI) identifier

  • Publication Type: Article / Article
  • Volume:
  • Publication Date: 2008
  • Title of Journal : ARKIVOC
  • Page Numbers: pp.56-63

Abstract

In this work we present the synthesis 4-[(2-{[(1E)-1-methyl-3-oxobutylidene] amino} ethyl)imino]pentan-2-one. We also propose evidence for the presence of various tautomers for this molecule, and theoretical density functional theory (DFT)-B3LYP/6-31G* calculations to characterize the potential energy surface of these species. NMR, IR, MS techniques and X-ray are also used to analyze the molecule 3 and its tautomeric preferential form.