芳香酸与水相互作用的理论研究  

Theoretical Study on the Interaction of Aromatic Acid and Water

作　　者：汤海燕[1] 冯莉[1] 王新华[1] 

机构地区：[1]中国矿业大学化工学院,江苏徐州221116

出　　处：《实验室研究与探索》2014年第8期6-9,13,共5页Research and Exploration In Laboratory

基　　金：国家重点基础研究发展计划(973)资助项目(2012CB214901);国家自然科学基金资助项目(51274197)

摘　　要：采用量子化学方法中密度泛函理论B3LYP方法,在6-311＋＋G（d,p）水平上,研究了芳香酸与单个水分子的相互作用.从分子水平上考察它们形成复合物前后的结构参数、电荷分布变化以及体系结合能大小;运用AIM理论分析了体系的电子密度拓扑.结果表明,芳香酸与水形成2个氢键,其中羧基中氢原子作为质子供体的氢键1的键能强于水的氢作为质子供体的氢键2.氢键1对体系的结合能影响起主导作用.芳酸体系中,随着缩合度的增加,芳酸与水的结合能递减,结合能在38.0 ～40.0 kJ/mol.Based on B3LYP method of quantum chemistry methods,the optimized structure and frequency of the aromatic acid and single-molecule water system were calculated using the GAUSSIAN09 at B3LYP/6-311 ＋ ＋ G （d,p）level.Quantum chemical simulation was used to study the structure changes,charge distribution,frequency changes and the binding energy.AIM theory was used to study the electron density of the system topology.The results show that all the systems form two hydrogen bonds,the hydrogen 1 （the hydrogen atom in the carboxyl group as a proton donor） is stronger than the hydrogen 2 （the hydrogen atom in water as a proton donor）.The hydrogen 1 plays a leading role of affecting the binding energy.In the system of aromatic acid and single-molecule water,the binding energy is in the range of 38.0-40.0 kJ/mol which decreases with the increase of aromatic ring.

关 键 词：芳香酸 氢键 结合能 量子化学模拟 

分 类 号：O641[理学—物理化学]