Hydrogen bonding interaction between a new Schiff base ligand and H2PO4¯: A DFT study
کد مقاله : 1382-PHYSCHEM20
معصومه اورجلو *
دانشگاه اراک
چکیده مقاله:
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. Molecular geometries 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 two hydrogen bonding interactions. Theoretical calculations also revealed the lowest orbital energy gap of [L-H2PO4¯] complex is lower than that of free receptor (L) due to hydrogen bonding interactions.
کلیدواژه ها:
DFT Calculations; Schiff base; Hydrogen bonding
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