Unique and Novel Hydrogen Bonding at the Frontiers: 2-Dimethylaminobenzoic Acid and MFn Interaction as Model

Tareq Irshaidat
2017 Oriental Journal of Chemistry  
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 Yanez, in this computational organic chemistry study, the effect of the interaction between each of MF ) and 2-dimethylaminobenzoic acid was studied using density functional theory (DFT). Fundamental characterization was performed for selected features; the structural parameters, the atomic
more » ... meters, the atomic charges, the infrared (IR) stretching frequencies, the nuclear magnetic resonance chemical shifts of hydrogen ( 1 H-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 their properties are reported to the first time in the literature.
doi:10.13005/ojc/330511 fatcat:u4g2cqb3gne2rjghtw6zmb56su