Samira Soltani - Department of Chemistry, Ferdowsi University of Mashhad, International Campus, Mashhad 91779, Iran
Mohammad Vakili - Department of Chemistry, Ferdowsi University of Mashhad, Mashhad 91779, Iran
Sayyed Faramarz Tayyari - Department of Chemistry, Ferdowsi University of Mashhad, Mashhad 91779, Iran
Ali Reza Berenji - Department of Food Processing, Food Science and Technology Research Institute, Iranian Academic Center

β-Ketoamines are a class of chemical compounds which form an intramolecular hydrogenbonded system assisted by resonance [1]. These compounds are capable of formingcomplexes with metal ions [2]. To identify the structure and stability of these complexes, thestructure and intramolecular hydrogen bond strength of the ligands should be investigated.In this study, all theoretically possible conformers of heptane-3-amino-5-one, a β-ketoaminecompound, are optimized using density functional theory (DFT) to identify the stableconformers. The strength of hydrogen bond in all stable conformers is estimated not only byconsidering the geometrical parameters obtained from the theoretical calculations, but also bycalculating the hydrogen bond energies using Bader’s atoms in molecules (AIM) theory andnatural bond orbital (NBO) analysis.