苯酚-水复合物氢键结构与性质  

Structure and Property of Hydrogen Bonds in Phenol-water Complexes

作　　者：秦硕 邱钱粮 肖剑[1] 赵云鹏[1] QIN Shuo;QIU Qian-liang;XIAO Jian;ZHAO Yun-peng(School of Chemical Engineering,China University of Mining&Technology,Jiangsu Xuzhou 221116,China)

机构地区：[1]中国矿业大学化工学院,江苏徐州221116

出　　处：《广州化工》2020年第19期10-14,共5页GuangZhou Chemical Industry

基　　金：中国矿业大学大学生实践创新训练计划项目(20190260)。

摘　　要：利用密度泛函理论在B3LYP/6-311++G**水平上对苯酚-(H2O)n(n=1-3)复合物的氢键结构进行几何优化和性质计算。结果表明,复合物中苯酚与水之间存在较强的氢键作用,并且以酚羟基上形成一个O-H…O氢键并终止于O…H-O氢键的水链构型的复合物最稳定。氢键的形成使复合物中苯酚及水分子的H-O伸缩振动红移。自然键轨道分析(NBO)分析表明,最稳定的苯酚-(H2O)、苯酚-(H2O)2和苯酚-(H2O)3复合物分子间电荷转移总量分别为0.01884,0.01497和0.01680 e。Density functional theory B3LYP/6-311++G**basis were employed to optimize the geometries and calculate the properties of hydrogen bonds in phenol-(H2O)n(n=1-3)complexes.The results indicated that there were strong hydrogen bonding interaction between phenol and water in these phenol-water complexes,and the most stable phenol-water complexes contained a water chain structure,which was formed from a O-H…O hydrogen bond and terminated by a O…H-O hydrogen bond in phenolic hydroxyl.The formation of hydrogen bonds resulted in red-shifted of the H-O stretching vibration in phenol and water molecular.Additionally,natural bond orbital(NBO)analysis indicated that the amounts of the intermolecular charge transfer in the most stable phenol-(H2O),phenol-(H2O)2 and phenol-(H2O)3 complexes were 0.01884,0.01497 and 0.01680 e,respectively.

关 键 词：苯酚 氢键复合物 密度泛函理论 自然键轨道分析 

分 类 号：O641[理学—物理化学]