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., ...Daha Fazla

ARKIVOC, ss.56-63, 2008 (SCI-Expanded) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası:
  • Basım Tarihi: 2008
  • Dergi Adı: ARKIVOC
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.56-63
  • Erciyes Üniversitesi Adresli: Evet

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.