Hydrogen bonding is well recognized as one of the major noncovalent forces which play a prominent role in supermolecular and template chemistry and is a crucial issue in the study of biologically important molecules [1-2]. Recently, authors reported new equation that allow to quantify the energy of the intramolecular hydrogen bond -IMHB- [2]. In this work we obtain based on mentioned equation as EHB-Δδ- =Δδ+-0.4±0.2-, the linear correlation between the energy of intramolecular hydrogen bonds and some selected calculated parameters due to intramolecular hydrogen bond strength. For this purpose the structure of a series of molecules containing the intramolecular O‒H···O=C hydrogen bond was studied by NMR spectroscopy, have been investigated by DFT-B3LYP/6-311++G-d,p- method was used both for geometry optimization and for QTAIM calculations of the topological parameters. The results show that the hydrogen bond strength correlate well with some selected parameters such as the hydrogen-bond distance, electron density at the bond critical points and etc. in the molecular electron density topography

Keywords