酚与水的相互作用的量子化学研究  

Quantum chemistry research between phenol and water

作　　者：耿大将[1] 沙野[2] 冯莉[2] 姜丰勇[1] 

机构地区：[1]中国矿业大学孙越崎学院,江苏徐州221116 [2]中国矿业大学化工学院,江苏徐州221116

出　　处：《计算机与应用化学》2013年第3期277-280,共4页Computers and Applied Chemistry

基　　金：国家重点基础研究发展计划资助(2012CB214901);国家自然科学基金(51274197);中央高校基本科研业务费专项资金(2010LKH07)

摘　　要：运用B3LYP/6-311++G(d,p)方法分别计算了苯酚、1-萘酚、1-蒽酚、1-并四苯酚、2-萘酚和9-菲酚与水的相互作用。研究结果表明稠环体系越大,结合能越强,酚与水的相互作用并不仅仅体现在水与酚羟基形成的氢键位点上,并且受到稠环体系的影响。芳环的增多与结合能的增加呈二次函数关系,结合能范围在25.7kJ/mol～7.2kJ/mol。The interaction between phenol, 1-naphthol, 1-anthranol, 1-and four phenol, 2-naphthol, 9-phenanthrenol and water was respectively calculated by using B3LYP/6-31 1＋＋G（d,p） method. The study results show that the larger the condensed ring system, the stronger binding energy. The interaction between phenol and water not only reflects in the hydrogen bonding locus formed by water and phenol hydroxyl, but also is influenced by the fused ring system. The increase of aromatic ring and the augment of the binding energy are a quadratic functional relation, the binding energy ranges from 25.7 kJ/mol to 27.2 kJ/mol.

关 键 词：酚 量子化学 氢键 

分 类 号：O641.3[理学—物理化学]