Hydrogen bonding interaction between a new Schiff base ligand and H2PO4¯: A DFT study

Quantum chemical calculation and molecular studies were used to estimate the electronic structure,Physical properties, energy of optimized structures and the probable mode of binding of the Ligand (2-((3-hydroxy propyl imino) methyl)-4-(thiazol-2 yldiazenyl) phenol) (L) with the guest H2PO4¯ anion. Moleculargeometries of the complexes are investigated using the Density Functional Theory (DFT) method employing 6-311++G(d,p) basis set. Our results reveal that each H2PO4¯ anion remained with the ligand (L) through twohydrogen bonding interactions. Theoretical calculations also revealed the lowest orbital energy gap of [LH2PO4¯] complex is lower than that of free receptor (L) due to hydrogen bonding interactions.

کلیدواژه ها:

DFT Calculations ، Schiff base ، Hydrogen bonding