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 Ş., Daoudi M., Ben Larbi N., Kerbal A., ...Daha Fazla

ARKIVOC, ss.56-63, 2008 (SCI İndekslerine Giren Dergi) identifier

  • Basım Tarihi: 2008
  • Dergi Adı: ARKIVOC
  • Sayfa Sayıları: ss.56-63

Özet

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.