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

被引：6

作者：

An, Xiulin ^{[1
]}

Jing, Bo ^{[1
]}

Li, Qingzhong ^{[1
]}

机构：

[1] Yantai Univ, Lab Theoret & Computat Chem, Sci & Engn Coll Chem & Biol, Yantai 264005, Peoples R China

来源：

COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2011年 / 966卷 / 1-3期

基金：

中国国家自然科学基金;

关键词：

Hydrogen bond; Alkali metal; Regulating function; Enhancement; Weakening; AB-INITIO CALCULATIONS; ELECTRON-DENSITY; PROTON-ACCEPTOR; BASE-PAIR; SUBSTITUTION; ENERGY; LIGAND;

D O I：

10.1016/j.comptc.2011.03.023

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

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 center dot center dot center dot 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. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：278 / 283

页数：6

共 44 条

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