B3LYP Theoretical Calculations and Structure of 4-[(2-{[(1E)-1-methyl-3-oxobutylidene]amino}ethyl)imino]pentan-2-one

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.