Abstract

Tareq Irshaidat

DOI : http://dx.doi.org/10.13005/ojc/330511

H-bond plays key roles in the continuation of the life of all the living creatures and continues to attract attention as elementary concept. As a continuation to the pioneering inspiring efforts of Mori and Yáñez, in this computational organic chemistry study, the effect of the interaction between each of MFn (SrF₂, YF₃, ZrF₄, AgF, CdF₂, BF₃, AlF₃, GaF₃, InF₃, SnF₄, and SbF₅) and 2-dimethylaminobenzoic acid was studied using density functional theory (DFT). Fundamental characterization was performed for selected features; the structural parameters, the atomic charges, the infrared (IR) stretching frequencies, the nuclear magnetic resonance chemical shifts of hydrogen (¹H-NMR), the bond critical point electron densities, and the charge delocalization energies. Consistent with the previous results all the studied features provided solid evidences that the interaction with the Lewis acid boosts the hydrogen bond strength significantly. To best of our knowledge, the strongest possible neutral H-bond (N…H-O) and their properties are reported to the first time in the literature.

H-bond; DFT; Charge Delocalization Energy; Lewis Acid

[ View HTML Full Text]