Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5395259 | Computational and Theoretical Chemistry | 2011 | 6 Pages |
Abstract
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 OHâ¯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 < Na < K. Natural bond orbital and aims in molecules analyses have been carried out to unveil the regulating mechanism of the M atom. It is demonstrated that the M effect is realized through the hyperconjugation and electrostatic induction interactions.
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Xiulin An, Bo Jing, Qingzhong Li,