-Ketoamines are a class of chemical compounds which form an intramolecular hydrogen bonded system assisted by resonance [1]. These compounds are capable of forming complexes with metal ions [2]. To identify the structure and stability of these complexes, the structure 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 -ketoamine compound, are optimized using density functional theory (DFT) to identify the stable conformers. The strength of hydrogen bond in all stable conformers is estimated not only by considering the geometrical parameters obtained from the theoretical calculations, but also by calculating the hydrogen bond energies using Bader’s atoms in molecules (AIM) theory and natural bond orbital (NBO) analysis.

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