Regulating function of alkali metal on the strength of OH...O hydrogen bond in phenol-water complex: Weak to strong and strong to weak

摘要

Quantum chemical calculations have been performed for the complexes of phenol and M-substituted phenol (M=Li, Na, K) with water to investigate the regulating function of the M atom on the strength of OH...O hydrogen bond. The results show that the presence of the M atom in the phenol ring enhances the hydrogen bond with water as the proton donor but weakens the hydrogen bond with water as the proton acceptor. The regulating effect of alkali metal confirms to the order of Li