Vibrational and quantum-chemical study of pH dependent molecular structures of (hydroxypyridin-4-yl-methyl)phosphonic acid

Add time:09/26/2019    Source:sciencedirect.com

Vibrational study of pH dependent molecular structures of (hydroxypyridin-4-yl-methyl)phosphonic acid is discussed based on experimental data and quantum-chemical calculations. A cationic, a zwitteranionic as well as mono- and dianionic forms of the acid are considered in our work. Equilibrium geometries, harmonic vibrational frequencies were calculated for all species of (hydroxypyridin-4-yl-methyl)phosphonic acid deprotonated in different way by using DFT (B3PW91) with 6-31G(d,p) basis set. The computed properties are compared to the experimental values. Additionally, charge distributions and aromaticity index were calculated for species studied here by using generalized atomic polar tensor (GAPT) and harmonic oscillator model of aromaticity (HOMA), respectively.

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